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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:21:17 UTC

Update Date

2021-09-26 23:03:58 UTC

HMDB ID

HMDB0251759

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Elubrixin

Description

Elubrixin belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Based on a literature review a significant number of articles have been published on Elubrixin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Elubrixin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Elubrixin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652310201623252D          

 29 31  0  0  0  0            999 V2000
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270  -10.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020  -11.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.9625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END

HMDB0251759
     RDKit          3D
Elubrixin
 46 48  0  0  0  0  0  0  0  0999 V2000
    3.4083    0.8975   -0.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455   -0.1276   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674   -0.4321   -0.2474 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254    0.4000   -0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9394    1.5582   -1.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633    2.3033   -2.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800    1.9347   -2.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229    2.8901   -2.9955 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    0.7704   -1.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800    0.2778   -1.5266 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.9284    0.6041   -2.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3828   -1.2193   -1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1745    1.0840   -0.2569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991    0.8072    1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5263   -0.2830    1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1067   -1.1962    0.7627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9923   -0.5241   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6201    0.9430   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258   -0.0080   -0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331   -1.1511   -0.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635   -1.0565    0.5356 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412   -0.8983    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627    0.1585    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2532    0.2464    0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9222   -0.7379    1.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2051   -1.8145    1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8550   -2.7825    2.3162 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8619   -1.8884    1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122   -3.2468    2.0014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   -1.3372    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560    1.9323   -1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352    3.2236   -2.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801    1.7448    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223    0.5979    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8678   -0.8055    2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3411    0.2006    2.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5249   -1.9812    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380   -0.5674    0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8934   -1.0097   -1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474    1.5616    0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9888    1.2567   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938   -1.8039    0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610   -1.9110    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531    0.9794   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8136    1.0994    0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9920   -0.6892    1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  9 19  2  0
 19 20  1  0
  2 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 19  4  1  0
 28 22  1  0
 18 13  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
M  END


  Mrv1652310201623252D          

 29 31  0  0  0  0            999 V2000
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270  -10.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020  -11.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.9625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251759

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(C(Cl)=CC=C1NC(=O)NC1=C(Cl)C(F)=CC=C1)S(=O)(=O)N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17Cl2FN4O4S/c18-10-4-5-13(23-17(26)22-12-3-1-2-11(20)14(12)19)15(25)16(10)29(27,28)24-8-6-21-7-9-24/h1-5,21,25H,6-9H2,(H2,22,23,26)

> <INCHI_KEY>
YQYFEGTYCUQBEI-UHFFFAOYSA-N

> <FORMULA>
C17H17Cl2FN4O4S

> <MOLECULAR_WEIGHT>
463.31

> <EXACT_MASS>
462.0331598

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
41.089877556868274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-chloro-2-hydroxy-3-(piperazine-1-sulfonyl)phenyl]-3-(2-chloro-3-fluorophenyl)urea

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.6431637738696387

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.698973857840583

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.783469785401083

> <JCHEM_PKA_STRONGEST_BASIC>
7.181998961592684

> <JCHEM_POLAR_SURFACE_AREA>
110.77

> <JCHEM_REFRACTIVITY>
110.56639999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-chloro-2-hydroxy-3-(piperazine-1-sulfonyl)phenyl]-3-(2-chloro-3-fluorophenyl)urea

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251759
     RDKit          3D
Elubrixin
 46 48  0  0  0  0  0  0  0  0999 V2000
    3.4083    0.8975   -0.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455   -0.1276   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674   -0.4321   -0.2474 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254    0.4000   -0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9394    1.5582   -1.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633    2.3033   -2.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800    1.9347   -2.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229    2.8901   -2.9955 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    0.7704   -1.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800    0.2778   -1.5266 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.9284    0.6041   -2.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3828   -1.2193   -1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1745    1.0840   -0.2569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991    0.8072    1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5263   -0.2830    1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1067   -1.1962    0.7627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9923   -0.5241   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6201    0.9430   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258   -0.0080   -0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331   -1.1511   -0.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635   -1.0565    0.5356 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412   -0.8983    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627    0.1585    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2532    0.2464    0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9222   -0.7379    1.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2051   -1.8145    1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8550   -2.7825    2.3162 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8619   -1.8884    1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122   -3.2468    2.0014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   -1.3372    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560    1.9323   -1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352    3.2236   -2.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801    1.7448    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223    0.5979    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8678   -0.8055    2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3411    0.2006    2.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5249   -1.9812    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380   -0.5674    0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8934   -1.0097   -1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474    1.5616    0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9888    1.2567   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938   -1.8039    0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610   -1.9110    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531    0.9794   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8136    1.0994    0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9920   -0.6892    1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  9 19  2  0
 19 20  1  0
  2 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 19  4  1  0
 28 22  1  0
 18 13  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    7  F   UNK     0       5.335  -9.240   0.000  0.00  0.00           F+0
HETATM    8 Cl   UNK     0       2.667 -10.780   0.000  0.00  0.00          Cl+0
HETATM    9  N   UNK     0       2.667 -13.860   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       1.334 -16.170   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667 -20.020   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000 -20.020   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.334 -17.710   0.000  0.00  0.00           O+0
HETATM   20  S   UNK     0      -1.334 -20.790   0.000  0.00  0.00           S+0
HETATM   21  O   UNK     0      -2.104 -19.456   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.564 -22.124   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      -2.667 -21.560   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -5.335 -23.100   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   29 Cl   UNK     0       1.334 -22.330   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    4                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20   17   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   16                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0251759
HETATM    1  O1  UNL     1       3.408   0.897  -0.661  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.946  -0.128  -0.158  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.567  -0.432  -0.247  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.625   0.400  -0.912  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.939   1.558  -1.573  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.063   2.303  -2.202  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.380   1.935  -2.197  1.00  0.00           C  
HETATM    8 CL1  UNL     1      -2.623   2.890  -2.995  1.00  0.00          CL  
HETATM    9  C6  UNL     1      -1.678   0.770  -1.528  1.00  0.00           C  
HETATM   10  S1  UNL     1      -3.380   0.278  -1.527  1.00  0.00           S  
HETATM   11  O2  UNL     1      -3.928   0.604  -2.863  1.00  0.00           O  
HETATM   12  O3  UNL     1      -3.383  -1.219  -1.352  1.00  0.00           O  
HETATM   13  N2  UNL     1      -4.175   1.084  -0.257  1.00  0.00           N  
HETATM   14  C7  UNL     1      -3.699   0.807   1.057  1.00  0.00           C  
HETATM   15  C8  UNL     1      -4.526  -0.283   1.730  1.00  0.00           C  
HETATM   16  N3  UNL     1      -5.107  -1.196   0.763  1.00  0.00           N  
HETATM   17  C9  UNL     1      -5.992  -0.524  -0.142  1.00  0.00           C  
HETATM   18  C10 UNL     1      -5.620   0.943  -0.328  1.00  0.00           C  
HETATM   19  C11 UNL     1      -0.726  -0.008  -0.888  1.00  0.00           C  
HETATM   20  O4  UNL     1      -1.133  -1.151  -0.254  1.00  0.00           O  
HETATM   21  N4  UNL     1       3.763  -1.056   0.536  1.00  0.00           N  
HETATM   22  C12 UNL     1       5.141  -0.898   0.711  1.00  0.00           C  
HETATM   23  C13 UNL     1       5.863   0.158   0.250  1.00  0.00           C  
HETATM   24  C14 UNL     1       7.253   0.246   0.472  1.00  0.00           C  
HETATM   25  C15 UNL     1       7.922  -0.738   1.163  1.00  0.00           C  
HETATM   26  C16 UNL     1       7.205  -1.815   1.636  1.00  0.00           C  
HETATM   27  F1  UNL     1       7.855  -2.783   2.316  1.00  0.00           F  
HETATM   28  C17 UNL     1       5.862  -1.888   1.416  1.00  0.00           C  
HETATM   29 CL2  UNL     1       4.912  -3.247   2.001  1.00  0.00          CL  
HETATM   30  H1  UNL     1       1.237  -1.337   0.212  1.00  0.00           H  
HETATM   31  H2  UNL     1       1.956   1.932  -1.636  1.00  0.00           H  
HETATM   32  H3  UNL     1       0.235   3.224  -2.720  1.00  0.00           H  
HETATM   33  H4  UNL     1      -3.880   1.745   1.664  1.00  0.00           H  
HETATM   34  H5  UNL     1      -2.622   0.598   1.146  1.00  0.00           H  
HETATM   35  H6  UNL     1      -3.868  -0.805   2.428  1.00  0.00           H  
HETATM   36  H7  UNL     1      -5.341   0.201   2.274  1.00  0.00           H  
HETATM   37  H8  UNL     1      -5.525  -1.981   1.288  1.00  0.00           H  
HETATM   38  H9  UNL     1      -7.038  -0.567   0.234  1.00  0.00           H  
HETATM   39  H10 UNL     1      -5.893  -1.010  -1.140  1.00  0.00           H  
HETATM   40  H11 UNL     1      -6.047   1.562   0.490  1.00  0.00           H  
HETATM   41  H12 UNL     1      -5.989   1.257  -1.304  1.00  0.00           H  
HETATM   42  H13 UNL     1      -0.594  -1.804   0.238  1.00  0.00           H  
HETATM   43  H14 UNL     1       3.261  -1.911   0.932  1.00  0.00           H  
HETATM   44  H15 UNL     1       5.453   0.979  -0.298  1.00  0.00           H  
HETATM   45  H16 UNL     1       7.814   1.099   0.094  1.00  0.00           H  
HETATM   46  H17 UNL     1       8.992  -0.689   1.345  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   21
CONECT    3    4   30
CONECT    4    5    5   19
CONECT    5    6   31
CONECT    6    7    7   32
CONECT    7    8    9
CONECT    9   10   19   19
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   14   18
CONECT   14   15   33   34
CONECT   15   16   35   36
CONECT   16   17   37
CONECT   17   18   38   39
CONECT   18   40   41
CONECT   19   20
CONECT   20   42
CONECT   21   22   43
CONECT   22   23   23   28
CONECT   23   24   44
CONECT   24   25   25   45
CONECT   25   26   46
CONECT   26   27   28   28
CONECT   28   29
END

HMDB0251759
     RDKit          3D
Elubrixin
 46 48  0  0  0  0  0  0  0  0999 V2000
    3.4083    0.8975   -0.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455   -0.1276   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674   -0.4321   -0.2474 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254    0.4000   -0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9394    1.5582   -1.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633    2.3033   -2.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800    1.9347   -2.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229    2.8901   -2.9955 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    0.7704   -1.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800    0.2778   -1.5266 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.9284    0.6041   -2.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3828   -1.2193   -1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1745    1.0840   -0.2569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991    0.8072    1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5263   -0.2830    1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1067   -1.1962    0.7627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9923   -0.5241   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6201    0.9430   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258   -0.0080   -0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331   -1.1511   -0.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635   -1.0565    0.5356 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412   -0.8983    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627    0.1585    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2532    0.2464    0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9222   -0.7379    1.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2051   -1.8145    1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8550   -2.7825    2.3162 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8619   -1.8884    1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122   -3.2468    2.0014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   -1.3372    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560    1.9323   -1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352    3.2236   -2.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801    1.7448    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223    0.5979    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8678   -0.8055    2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3411    0.2006    2.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5249   -1.9812    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380   -0.5674    0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8934   -1.0097   -1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474    1.5616    0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9888    1.2567   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938   -1.8039    0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610   -1.9110    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531    0.9794   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8136    1.0994    0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9920   -0.6892    1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  9 19  2  0
 19 20  1  0
  2 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 19  4  1  0
 28 22  1  0
 18 13  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
SB-656933Sb-656933-AAF	ChEMBL

Chemical Formula

C₁₇H₁₇Cl₂FN₄O₄S

Average Molecular Weight

463.31

Monoisotopic Molecular Weight

462.0331598

IUPAC Name

1-[4-chloro-2-hydroxy-3-(piperazine-1-sulfonyl)phenyl]-3-(2-chloro-3-fluorophenyl)urea

Traditional Name

1-[4-chloro-2-hydroxy-3-(piperazine-1-sulfonyl)phenyl]-3-(2-chloro-3-fluorophenyl)urea

CAS Registry Number

Not Available

SMILES

OC1=C(C(Cl)=CC=C1NC(=O)NC1=C(Cl)C(F)=CC=C1)S(=O)(=O)N1CCNCC1

InChI Identifier

InChI=1S/C17H17Cl2FN4O4S/c18-10-4-5-13(23-17(26)22-12-3-1-2-11(20)14(12)19)15(25)16(10)29(27,28)24-8-6-21-7-9-24/h1-5,21,25H,6-9H2,(H2,22,23,26)

InChI Key

YQYFEGTYCUQBEI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
N-phenylurea
Benzenesulfonyl group
3-halophenol
3-chlorophenol
1-hydroxy-4-unsubstituted benzenoid
Chlorobenzene
Fluorobenzene
Halobenzene
Phenol
Aryl chloride
Aryl fluoride
Aryl halide
1,4-diazinane
Organosulfonic acid amide
Piperazine
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Urea
Azacycle
Secondary aliphatic amine
Organoheterocyclic compound
Secondary amine
Organosulfur compound
Amine
Organic nitrogen compound
Organohalogen compound
Organochloride
Organofluoride
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0251759)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.15	ALOGPS
logP	1.64	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	5.78	ChemAxon
pKa (Strongest Basic)	7.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	110.77 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	110.57 m³·mol⁻¹	ChemAxon
Polarizability	41.09 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	196.279	30932474
DeepCCS	[M-H]-	193.921	30932474
DeepCCS	[M-2H]-	227.742	30932474
DeepCCS	[M+Na]+	202.772	30932474
AllCCS	[M+H]+	196.2	32859911
AllCCS	[M+H-H2O]+	194.0	32859911
AllCCS	[M+NH4]+	198.1	32859911
AllCCS	[M+Na]+	198.7	32859911
AllCCS	[M-H]-	189.2	32859911
AllCCS	[M+Na-2H]-	189.3	32859911
AllCCS	[M+HCOO]-	189.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.332 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.62 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	706.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	222.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	113.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	178.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	74.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	350.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	447.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	882.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	769.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	304.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1146.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	277.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	282.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	455.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	409.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	150.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Elubrixin	OC1=C(C(Cl)=CC=C1NC(=O)NC1=C(Cl)C(F)=CC=C1)S(=O)(=O)N1CCNCC1	5161.9	Standard polar	33892256
Elubrixin	OC1=C(C(Cl)=CC=C1NC(=O)NC1=C(Cl)C(F)=CC=C1)S(=O)(=O)N1CCNCC1	3397.3	Standard non polar	33892256
Elubrixin	OC1=C(C(Cl)=CC=C1NC(=O)NC1=C(Cl)C(F)=CC=C1)S(=O)(=O)N1CCNCC1	3988.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Elubrixin,2TMS,isomer #1	C[Si](C)(C)OC1=C(N(C(=O)NC2=CC=CC(F)=C2Cl)[Si](C)(C)C)C=CC(Cl)=C1S(=O)(=O)N1CCNCC1	3541.5	Semi standard non polar	33892256
Elubrixin,2TMS,isomer #1	C[Si](C)(C)OC1=C(N(C(=O)NC2=CC=CC(F)=C2Cl)[Si](C)(C)C)C=CC(Cl)=C1S(=O)(=O)N1CCNCC1	3634.9	Standard non polar	33892256
Elubrixin,2TMS,isomer #1	C[Si](C)(C)OC1=C(N(C(=O)NC2=CC=CC(F)=C2Cl)[Si](C)(C)C)C=CC(Cl)=C1S(=O)(=O)N1CCNCC1	5110.0	Standard polar	33892256
Elubrixin,2TMS,isomer #2	C[Si](C)(C)OC1=C(NC(=O)N(C2=CC=CC(F)=C2Cl)[Si](C)(C)C)C=CC(Cl)=C1S(=O)(=O)N1CCNCC1	3525.1	Semi standard non polar	33892256
Elubrixin,2TMS,isomer #2	C[Si](C)(C)OC1=C(NC(=O)N(C2=CC=CC(F)=C2Cl)[Si](C)(C)C)C=CC(Cl)=C1S(=O)(=O)N1CCNCC1	3661.2	Standard non polar	33892256
Elubrixin,2TMS,isomer #2	C[Si](C)(C)OC1=C(NC(=O)N(C2=CC=CC(F)=C2Cl)[Si](C)(C)C)C=CC(Cl)=C1S(=O)(=O)N1CCNCC1	5063.5	Standard polar	33892256
Elubrixin,2TMS,isomer #3	C[Si](C)(C)OC1=C(NC(=O)NC2=CC=CC(F)=C2Cl)C=CC(Cl)=C1S(=O)(=O)N1CCN([Si](C)(C)C)CC1	3933.5	Semi standard non polar	33892256
Elubrixin,2TMS,isomer #3	C[Si](C)(C)OC1=C(NC(=O)NC2=CC=CC(F)=C2Cl)C=CC(Cl)=C1S(=O)(=O)N1CCN([Si](C)(C)C)CC1	3750.2	Standard non polar	33892256
Elubrixin,2TMS,isomer #3	C[Si](C)(C)OC1=C(NC(=O)NC2=CC=CC(F)=C2Cl)C=CC(Cl)=C1S(=O)(=O)N1CCN([Si](C)(C)C)CC1	5106.1	Standard polar	33892256
Elubrixin,2TMS,isomer #4	C[Si](C)(C)N(C(=O)N(C1=CC=CC(F)=C1Cl)[Si](C)(C)C)C1=CC=C(Cl)C(S(=O)(=O)N2CCNCC2)=C1O	3399.1	Semi standard non polar	33892256
Elubrixin,2TMS,isomer #4	C[Si](C)(C)N(C(=O)N(C1=CC=CC(F)=C1Cl)[Si](C)(C)C)C1=CC=C(Cl)C(S(=O)(=O)N2CCNCC2)=C1O	3724.5	Standard non polar	33892256
Elubrixin,2TMS,isomer #4	C[Si](C)(C)N(C(=O)N(C1=CC=CC(F)=C1Cl)[Si](C)(C)C)C1=CC=C(Cl)C(S(=O)(=O)N2CCNCC2)=C1O	5114.9	Standard polar	33892256
Elubrixin,2TMS,isomer #5	C[Si](C)(C)N1CCN(S(=O)(=O)C2=C(Cl)C=CC(N(C(=O)NC3=CC=CC(F)=C3Cl)[Si](C)(C)C)=C2O)CC1	3765.3	Semi standard non polar	33892256
Elubrixin,2TMS,isomer #5	C[Si](C)(C)N1CCN(S(=O)(=O)C2=C(Cl)C=CC(N(C(=O)NC3=CC=CC(F)=C3Cl)[Si](C)(C)C)=C2O)CC1	3778.4	Standard non polar	33892256
Elubrixin,2TMS,isomer #5	C[Si](C)(C)N1CCN(S(=O)(=O)C2=C(Cl)C=CC(N(C(=O)NC3=CC=CC(F)=C3Cl)[Si](C)(C)C)=C2O)CC1	5138.9	Standard polar	33892256
Elubrixin,2TMS,isomer #6	C[Si](C)(C)N1CCN(S(=O)(=O)C2=C(Cl)C=CC(NC(=O)N(C3=CC=CC(F)=C3Cl)[Si](C)(C)C)=C2O)CC1	3738.8	Semi standard non polar	33892256
Elubrixin,2TMS,isomer #6	C[Si](C)(C)N1CCN(S(=O)(=O)C2=C(Cl)C=CC(NC(=O)N(C3=CC=CC(F)=C3Cl)[Si](C)(C)C)=C2O)CC1	3808.6	Standard non polar	33892256
Elubrixin,2TMS,isomer #6	C[Si](C)(C)N1CCN(S(=O)(=O)C2=C(Cl)C=CC(NC(=O)N(C3=CC=CC(F)=C3Cl)[Si](C)(C)C)=C2O)CC1	5125.1	Standard polar	33892256
Elubrixin,3TMS,isomer #1	C[Si](C)(C)OC1=C(N(C(=O)N(C2=CC=CC(F)=C2Cl)[Si](C)(C)C)[Si](C)(C)C)C=CC(Cl)=C1S(=O)(=O)N1CCNCC1	3442.4	Semi standard non polar	33892256
Elubrixin,3TMS,isomer #1	C[Si](C)(C)OC1=C(N(C(=O)N(C2=CC=CC(F)=C2Cl)[Si](C)(C)C)[Si](C)(C)C)C=CC(Cl)=C1S(=O)(=O)N1CCNCC1	3804.7	Standard non polar	33892256
Elubrixin,3TMS,isomer #1	C[Si](C)(C)OC1=C(N(C(=O)N(C2=CC=CC(F)=C2Cl)[Si](C)(C)C)[Si](C)(C)C)C=CC(Cl)=C1S(=O)(=O)N1CCNCC1	4587.1	Standard polar	33892256
Elubrixin,3TMS,isomer #2	C[Si](C)(C)OC1=C(N(C(=O)NC2=CC=CC(F)=C2Cl)[Si](C)(C)C)C=CC(Cl)=C1S(=O)(=O)N1CCN([Si](C)(C)C)CC1	3715.0	Semi standard non polar	33892256
Elubrixin,3TMS,isomer #2	C[Si](C)(C)OC1=C(N(C(=O)NC2=CC=CC(F)=C2Cl)[Si](C)(C)C)C=CC(Cl)=C1S(=O)(=O)N1CCN([Si](C)(C)C)CC1	3847.5	Standard non polar	33892256
Elubrixin,3TMS,isomer #2	C[Si](C)(C)OC1=C(N(C(=O)NC2=CC=CC(F)=C2Cl)[Si](C)(C)C)C=CC(Cl)=C1S(=O)(=O)N1CCN([Si](C)(C)C)CC1	4731.5	Standard polar	33892256
Elubrixin,3TMS,isomer #3	C[Si](C)(C)OC1=C(NC(=O)N(C2=CC=CC(F)=C2Cl)[Si](C)(C)C)C=CC(Cl)=C1S(=O)(=O)N1CCN([Si](C)(C)C)CC1	3701.1	Semi standard non polar	33892256
Elubrixin,3TMS,isomer #3	C[Si](C)(C)OC1=C(NC(=O)N(C2=CC=CC(F)=C2Cl)[Si](C)(C)C)C=CC(Cl)=C1S(=O)(=O)N1CCN([Si](C)(C)C)CC1	3866.2	Standard non polar	33892256
Elubrixin,3TMS,isomer #3	C[Si](C)(C)OC1=C(NC(=O)N(C2=CC=CC(F)=C2Cl)[Si](C)(C)C)C=CC(Cl)=C1S(=O)(=O)N1CCN([Si](C)(C)C)CC1	4698.2	Standard polar	33892256
Elubrixin,3TMS,isomer #4	C[Si](C)(C)N1CCN(S(=O)(=O)C2=C(Cl)C=CC(N(C(=O)N(C3=CC=CC(F)=C3Cl)[Si](C)(C)C)[Si](C)(C)C)=C2O)CC1	3604.7	Semi standard non polar	33892256
Elubrixin,3TMS,isomer #4	C[Si](C)(C)N1CCN(S(=O)(=O)C2=C(Cl)C=CC(N(C(=O)N(C3=CC=CC(F)=C3Cl)[Si](C)(C)C)[Si](C)(C)C)=C2O)CC1	3941.7	Standard non polar	33892256
Elubrixin,3TMS,isomer #4	C[Si](C)(C)N1CCN(S(=O)(=O)C2=C(Cl)C=CC(N(C(=O)N(C3=CC=CC(F)=C3Cl)[Si](C)(C)C)[Si](C)(C)C)=C2O)CC1	4718.3	Standard polar	33892256
Elubrixin,4TMS,isomer #1	C[Si](C)(C)OC1=C(N(C(=O)N(C2=CC=CC(F)=C2Cl)[Si](C)(C)C)[Si](C)(C)C)C=CC(Cl)=C1S(=O)(=O)N1CCN([Si](C)(C)C)CC1	3619.2	Semi standard non polar	33892256
Elubrixin,4TMS,isomer #1	C[Si](C)(C)OC1=C(N(C(=O)N(C2=CC=CC(F)=C2Cl)[Si](C)(C)C)[Si](C)(C)C)C=CC(Cl)=C1S(=O)(=O)N1CCN([Si](C)(C)C)CC1	4018.4	Standard non polar	33892256
Elubrixin,4TMS,isomer #1	C[Si](C)(C)OC1=C(N(C(=O)N(C2=CC=CC(F)=C2Cl)[Si](C)(C)C)[Si](C)(C)C)C=CC(Cl)=C1S(=O)(=O)N1CCN([Si](C)(C)C)CC1	4335.0	Standard polar	33892256
Elubrixin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(N(C(=O)NC2=CC=CC(F)=C2Cl)[Si](C)(C)C(C)(C)C)C=CC(Cl)=C1S(=O)(=O)N1CCNCC1	3991.7	Semi standard non polar	33892256
Elubrixin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(N(C(=O)NC2=CC=CC(F)=C2Cl)[Si](C)(C)C(C)(C)C)C=CC(Cl)=C1S(=O)(=O)N1CCNCC1	4211.1	Standard non polar	33892256
Elubrixin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(N(C(=O)NC2=CC=CC(F)=C2Cl)[Si](C)(C)C(C)(C)C)C=CC(Cl)=C1S(=O)(=O)N1CCNCC1	4987.5	Standard polar	33892256
Elubrixin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(NC(=O)N(C2=CC=CC(F)=C2Cl)[Si](C)(C)C(C)(C)C)C=CC(Cl)=C1S(=O)(=O)N1CCNCC1	3973.0	Semi standard non polar	33892256
Elubrixin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(NC(=O)N(C2=CC=CC(F)=C2Cl)[Si](C)(C)C(C)(C)C)C=CC(Cl)=C1S(=O)(=O)N1CCNCC1	4238.4	Standard non polar	33892256
Elubrixin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(NC(=O)N(C2=CC=CC(F)=C2Cl)[Si](C)(C)C(C)(C)C)C=CC(Cl)=C1S(=O)(=O)N1CCNCC1	4949.6	Standard polar	33892256
Elubrixin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(NC(=O)NC2=CC=CC(F)=C2Cl)C=CC(Cl)=C1S(=O)(=O)N1CCN([Si](C)(C)C(C)(C)C)CC1	4404.1	Semi standard non polar	33892256
Elubrixin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(NC(=O)NC2=CC=CC(F)=C2Cl)C=CC(Cl)=C1S(=O)(=O)N1CCN([Si](C)(C)C(C)(C)C)CC1	4290.2	Standard non polar	33892256
Elubrixin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(NC(=O)NC2=CC=CC(F)=C2Cl)C=CC(Cl)=C1S(=O)(=O)N1CCN([Si](C)(C)C(C)(C)C)CC1	5100.2	Standard polar	33892256
Elubrixin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)N(C1=CC=CC(F)=C1Cl)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C(S(=O)(=O)N2CCNCC2)=C1O	3907.6	Semi standard non polar	33892256
Elubrixin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)N(C1=CC=CC(F)=C1Cl)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C(S(=O)(=O)N2CCNCC2)=C1O	4290.7	Standard non polar	33892256
Elubrixin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)N(C1=CC=CC(F)=C1Cl)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C(S(=O)(=O)N2CCNCC2)=C1O	4954.6	Standard polar	33892256
Elubrixin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CCN(S(=O)(=O)C2=C(Cl)C=CC(N(C(=O)NC3=CC=CC(F)=C3Cl)[Si](C)(C)C(C)(C)C)=C2O)CC1	4215.0	Semi standard non polar	33892256
Elubrixin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CCN(S(=O)(=O)C2=C(Cl)C=CC(N(C(=O)NC3=CC=CC(F)=C3Cl)[Si](C)(C)C(C)(C)C)=C2O)CC1	4313.2	Standard non polar	33892256
Elubrixin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CCN(S(=O)(=O)C2=C(Cl)C=CC(N(C(=O)NC3=CC=CC(F)=C3Cl)[Si](C)(C)C(C)(C)C)=C2O)CC1	5108.8	Standard polar	33892256
Elubrixin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1CCN(S(=O)(=O)C2=C(Cl)C=CC(NC(=O)N(C3=CC=CC(F)=C3Cl)[Si](C)(C)C(C)(C)C)=C2O)CC1	4189.5	Semi standard non polar	33892256
Elubrixin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1CCN(S(=O)(=O)C2=C(Cl)C=CC(NC(=O)N(C3=CC=CC(F)=C3Cl)[Si](C)(C)C(C)(C)C)=C2O)CC1	4345.5	Standard non polar	33892256
Elubrixin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1CCN(S(=O)(=O)C2=C(Cl)C=CC(NC(=O)N(C3=CC=CC(F)=C3Cl)[Si](C)(C)C(C)(C)C)=C2O)CC1	5099.3	Standard polar	33892256
Elubrixin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(N(C(=O)N(C2=CC=CC(F)=C2Cl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC(Cl)=C1S(=O)(=O)N1CCNCC1	4121.9	Semi standard non polar	33892256
Elubrixin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(N(C(=O)N(C2=CC=CC(F)=C2Cl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC(Cl)=C1S(=O)(=O)N1CCNCC1	4633.5	Standard non polar	33892256
Elubrixin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(N(C(=O)N(C2=CC=CC(F)=C2Cl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC(Cl)=C1S(=O)(=O)N1CCNCC1	4586.3	Standard polar	33892256
Elubrixin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(N(C(=O)NC2=CC=CC(F)=C2Cl)[Si](C)(C)C(C)(C)C)C=CC(Cl)=C1S(=O)(=O)N1CCN([Si](C)(C)C(C)(C)C)CC1	4360.0	Semi standard non polar	33892256
Elubrixin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(N(C(=O)NC2=CC=CC(F)=C2Cl)[Si](C)(C)C(C)(C)C)C=CC(Cl)=C1S(=O)(=O)N1CCN([Si](C)(C)C(C)(C)C)CC1	4650.4	Standard non polar	33892256
Elubrixin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(N(C(=O)NC2=CC=CC(F)=C2Cl)[Si](C)(C)C(C)(C)C)C=CC(Cl)=C1S(=O)(=O)N1CCN([Si](C)(C)C(C)(C)C)CC1	4768.2	Standard polar	33892256
Elubrixin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(NC(=O)N(C2=CC=CC(F)=C2Cl)[Si](C)(C)C(C)(C)C)C=CC(Cl)=C1S(=O)(=O)N1CCN([Si](C)(C)C(C)(C)C)CC1	4340.2	Semi standard non polar	33892256
Elubrixin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(NC(=O)N(C2=CC=CC(F)=C2Cl)[Si](C)(C)C(C)(C)C)C=CC(Cl)=C1S(=O)(=O)N1CCN([Si](C)(C)C(C)(C)C)CC1	4671.6	Standard non polar	33892256
Elubrixin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(NC(=O)N(C2=CC=CC(F)=C2Cl)[Si](C)(C)C(C)(C)C)C=CC(Cl)=C1S(=O)(=O)N1CCN([Si](C)(C)C(C)(C)C)CC1	4734.9	Standard polar	33892256
Elubrixin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCN(S(=O)(=O)C2=C(Cl)C=CC(N(C(=O)N(C3=CC=CC(F)=C3Cl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2O)CC1	4287.5	Semi standard non polar	33892256
Elubrixin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCN(S(=O)(=O)C2=C(Cl)C=CC(N(C(=O)N(C3=CC=CC(F)=C3Cl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2O)CC1	4741.8	Standard non polar	33892256
Elubrixin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCN(S(=O)(=O)C2=C(Cl)C=CC(N(C(=O)N(C3=CC=CC(F)=C3Cl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2O)CC1	4744.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Elubrixin GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9100000000-fcf1a0e9bfcb3fd19e12	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elubrixin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elubrixin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elubrixin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elubrixin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elubrixin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elubrixin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elubrixin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elubrixin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elubrixin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elubrixin 10V, Positive-QTOF	splash10-03di-0221900000-97e55f192461e0ac667e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elubrixin 20V, Positive-QTOF	splash10-0fdn-2941100000-ac07882d1da5e91bcbc4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elubrixin 40V, Positive-QTOF	splash10-0083-7930000000-f52e7693d8549e327858	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elubrixin 10V, Negative-QTOF	splash10-01ox-0940800000-58319b55fc6544b38479	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elubrixin 20V, Negative-QTOF	splash10-0007-0920100000-5801268afe5a783a7d5d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elubrixin 40V, Negative-QTOF	splash10-01ox-7910000000-69645bf49dfa6bc1141e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elubrixin 10V, Positive-QTOF	splash10-03di-0001900000-fd4842c18baff0ee9bfd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elubrixin 20V, Positive-QTOF	splash10-03dl-1652900000-c1521196d616549826c3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elubrixin 40V, Positive-QTOF	splash10-000i-9210100000-74537179bf91f8d5c8c5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elubrixin 10V, Negative-QTOF	splash10-03xr-0226900000-9ed034529555b4691df8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elubrixin 20V, Negative-QTOF	splash10-03dm-6854900000-58c71830819f719c9f56	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elubrixin 40V, Negative-QTOF	splash10-0006-8910000000-25ad888b44b8977617eb	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB12135

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8654910

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10479502

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Elubrixin (HMDB0251759)

MOL for HMDB0251759 (Elubrixin)

3D MOL for HMDB0251759 (Elubrixin)

3D SDF for HMDB0251759 (Elubrixin)

3D-SDF for HMDB0251759 (Elubrixin)

PDB for HMDB0251759 (Elubrixin)

3D PDB for HMDB0251759 (Elubrixin)

SMILES for HMDB0251759 (Elubrixin)

INCHI for HMDB0251759 (Elubrixin)

Structure for HMDB0251759 (Elubrixin)

3D Structure for HMDB0251759 (Elubrixin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra