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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:10:59 UTC

Update Date

2021-09-26 23:01:32 UTC

HMDB ID

HMDB0250201

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Chromafenozide

Description

chromafenozide, also known as ANS 118, belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. chromafenozide is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Chromafenozide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chromafenozide 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


  Mrv1652306031609442D          

 29 31  0  0  0  0            999 V2000
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 15  1  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16  2  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  2  0  0  0  0
 17  3  1  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19  8  1  0  0  0  0
 19 17  2  0  0  0  0
 20  9  2  0  0  0  0
 20 17  1  0  0  0  0
 21 10  2  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 18  1  0  0  0  0
 24  4  1  0  0  0  0
 24  5  1  0  0  0  0
 24  6  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 22  2  0  0  0  0
 28 23  2  0  0  0  0
 29 11  1  0  0  0  0
 29 21  1  0  0  0  0
M  END

HMDB0250201
     RDKit          3D
Chromafenozide
 59 61  0  0  0  0  0  0  0  0999 V2000
   -5.0344    2.8200   -3.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591    1.8574   -1.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7714    1.4665   -1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5284    0.5666   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6557    0.1597    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2593    0.0609    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084    0.4122   -0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443   -0.0636   -0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008    0.4420   -1.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669   -0.8848    0.2234 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2385   -1.0687   -0.1012 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135    0.0347   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574    1.1751    0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -0.1906   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692   -0.9339   -1.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899   -1.1499   -1.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1821   -0.6020   -1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    0.1438    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.3436    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426    1.1278    1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9158    0.7188    0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9916    1.2470   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4964    0.2026   -1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5235   -0.7708   -1.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717   -1.5689    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791   -0.7523    2.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278   -2.3081    2.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671   -2.7463    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112    1.3343   -1.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    2.8230   -3.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9454    2.5595   -3.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0949    3.8360   -2.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7773    1.8707   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1552    1.0943    1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3935   -0.4708    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2836   -0.3711    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316   -0.6501    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029   -2.0097   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1179   -1.3706   -2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944   -1.7290   -2.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459    2.2020    1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260    0.9075    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    1.0328    2.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3247   -0.0807    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6082    1.5826    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8077    1.6605    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5346    2.1138   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4279   -0.2885   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7714    0.7080   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079   -1.2521    3.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    0.2707    2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816   -0.5791    3.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0193   -3.0654    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995   -1.5779    2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687   -2.8106    2.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081   -3.6927    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9652   -2.5723    0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2420   -2.9060    1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398    1.6920   -2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 10 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  7 29  2  0
 29  2  1  0
 19 14  1  0
 24 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  5 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
 11 38  1  0
 15 39  1  0
 16 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
M  END


  Mrv1652306031609442D          

 29 31  0  0  0  0            999 V2000
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 15  1  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16  2  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  2  0  0  0  0
 17  3  1  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19  8  1  0  0  0  0
 19 17  2  0  0  0  0
 20  9  2  0  0  0  0
 20 17  1  0  0  0  0
 21 10  2  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 18  1  0  0  0  0
 24  4  1  0  0  0  0
 24  5  1  0  0  0  0
 24  6  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 22  2  0  0  0  0
 28 23  2  0  0  0  0
 29 11  1  0  0  0  0
 29 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250201

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=CC(C)=C1)C(=O)N(NC(=O)C1=CC=C2OCCCC2=C1C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H30N2O3/c1-15-12-16(2)14-18(13-15)23(28)26(24(4,5)6)25-22(27)20-9-10-21-19(17(20)3)8-7-11-29-21/h9-10,12-14H,7-8,11H2,1-6H3,(H,25,27)

> <INCHI_KEY>
HPNSNYBUADCFDR-UHFFFAOYSA-N

> <FORMULA>
C24H30N2O3

> <MOLECULAR_WEIGHT>
394.515

> <EXACT_MASS>
394.225642834

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
44.448537103631466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-tert-butyl-3,5-dimethyl-N'-(5-methyl-3,4-dihydro-2H-1-benzopyran-6-carbonyl)benzohydrazide

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
5.233296967

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.384726948037626

> <JCHEM_PKA_STRONGEST_BASIC>
-2.984283074105474

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
116.87249999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-tert-butyl-3,5-dimethyl-N'-(5-methyl-3,4-dihydro-2H-1-benzopyran-6-carbonyl)benzohydrazide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250201
     RDKit          3D
Chromafenozide
 59 61  0  0  0  0  0  0  0  0999 V2000
   -5.0344    2.8200   -3.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591    1.8574   -1.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7714    1.4665   -1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5284    0.5666   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6557    0.1597    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2593    0.0609    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084    0.4122   -0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443   -0.0636   -0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008    0.4420   -1.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669   -0.8848    0.2234 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2385   -1.0687   -0.1012 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135    0.0347   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574    1.1751    0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -0.1906   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692   -0.9339   -1.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899   -1.1499   -1.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1821   -0.6020   -1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    0.1438    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.3436    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426    1.1278    1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9158    0.7188    0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9916    1.2470   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4964    0.2026   -1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5235   -0.7708   -1.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717   -1.5689    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791   -0.7523    2.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278   -2.3081    2.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671   -2.7463    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112    1.3343   -1.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    2.8230   -3.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9454    2.5595   -3.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0949    3.8360   -2.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7773    1.8707   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1552    1.0943    1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3935   -0.4708    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2836   -0.3711    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316   -0.6501    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029   -2.0097   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1179   -1.3706   -2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944   -1.7290   -2.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459    2.2020    1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260    0.9075    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    1.0328    2.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3247   -0.0807    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6082    1.5826    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8077    1.6605    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5346    2.1138   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4279   -0.2885   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7714    0.7080   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079   -1.2521    3.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    0.2707    2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816   -0.5791    3.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0193   -3.0654    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995   -1.5779    2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687   -2.8106    2.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081   -3.6927    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9652   -2.5723    0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2420   -2.9060    1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398    1.6920   -2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 10 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  7 29  2  0
 29  2  1  0
 19 14  1  0
 24 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  5 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
 11 38  1  0
 15 39  1  0
 16 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.107  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.567   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      10.669  -0.000   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      12.003  -0.770   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   24                                                            
CONECT    5   24                                                            
CONECT    6   24                                                            
CONECT    7    8   11                                                       
CONECT    8    7   19                                                       
CONECT    9   10   20                                                       
CONECT   10    9   21                                                       
CONECT   11    7   29                                                       
CONECT   12   15   16                                                       
CONECT   13   15   18                                                       
CONECT   14   16   18                                                       
CONECT   15    1   12   13                                                  
CONECT   16    2   12   14                                                  
CONECT   17    3   19   20                                                  
CONECT   18   13   14   23                                                  
CONECT   19    8   17   21                                                  
CONECT   20    9   17   22                                                  
CONECT   21   10   19   29                                                  
CONECT   22   20   25   27                                                  
CONECT   23   18   26   28                                                  
CONECT   24    4    5    6   26                                             
CONECT   25   22   26                                                       
CONECT   26   23   24   25                                                  
CONECT   27   22                                                            
CONECT   28   23                                                            
CONECT   29   11   21                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0250201
HETATM    1  C1  UNL     1      -5.034   2.820  -3.040  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.759   1.857  -1.972  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.771   1.466  -1.135  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.528   0.567  -0.129  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.656   0.160   0.768  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.259   0.061   0.033  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.208   0.412  -0.769  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.844  -0.064  -0.650  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.101   0.442  -1.649  1.00  0.00           O  
HETATM   10  N1  UNL     1      -1.167  -0.885   0.223  1.00  0.00           N  
HETATM   11  N2  UNL     1       0.239  -1.069  -0.101  1.00  0.00           N  
HETATM   12  C9  UNL     1       1.113   0.035  -0.112  1.00  0.00           C  
HETATM   13  O2  UNL     1       0.657   1.175   0.163  1.00  0.00           O  
HETATM   14  C10 UNL     1       2.513  -0.191  -0.441  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.869  -0.934  -1.544  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.190  -1.150  -1.878  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.182  -0.602  -1.079  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.825   0.144   0.027  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.486   0.344   0.338  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.143   1.128   1.526  1.00  0.00           C  
HETATM   21  C17 UNL     1       5.916   0.719   0.844  1.00  0.00           C  
HETATM   22  C18 UNL     1       6.992   1.247  -0.086  1.00  0.00           C  
HETATM   23  C19 UNL     1       7.496   0.203  -1.028  1.00  0.00           C  
HETATM   24  O3  UNL     1       6.523  -0.771  -1.342  1.00  0.00           O  
HETATM   25  C20 UNL     1      -1.572  -1.569   1.382  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.079  -0.752   2.528  1.00  0.00           C  
HETATM   27  C22 UNL     1      -0.328  -2.308   2.019  1.00  0.00           C  
HETATM   28  C23 UNL     1      -2.467  -2.746   1.020  1.00  0.00           C  
HETATM   29  C24 UNL     1      -3.511   1.334  -1.781  1.00  0.00           C  
HETATM   30  H1  UNL     1      -4.184   2.823  -3.759  1.00  0.00           H  
HETATM   31  H2  UNL     1      -5.945   2.559  -3.629  1.00  0.00           H  
HETATM   32  H3  UNL     1      -5.095   3.836  -2.606  1.00  0.00           H  
HETATM   33  H4  UNL     1      -6.777   1.871  -1.268  1.00  0.00           H  
HETATM   34  H5  UNL     1      -7.155   1.094   1.071  1.00  0.00           H  
HETATM   35  H6  UNL     1      -7.393  -0.471   0.274  1.00  0.00           H  
HETATM   36  H7  UNL     1      -6.284  -0.371   1.663  1.00  0.00           H  
HETATM   37  H8  UNL     1      -4.132  -0.650   0.839  1.00  0.00           H  
HETATM   38  H9  UNL     1       0.603  -2.010  -0.326  1.00  0.00           H  
HETATM   39  H10 UNL     1       2.118  -1.371  -2.181  1.00  0.00           H  
HETATM   40  H11 UNL     1       4.494  -1.729  -2.736  1.00  0.00           H  
HETATM   41  H12 UNL     1       3.146   2.202   1.251  1.00  0.00           H  
HETATM   42  H13 UNL     1       2.126   0.907   1.920  1.00  0.00           H  
HETATM   43  H14 UNL     1       3.904   1.033   2.359  1.00  0.00           H  
HETATM   44  H15 UNL     1       6.325  -0.081   1.509  1.00  0.00           H  
HETATM   45  H16 UNL     1       5.608   1.583   1.468  1.00  0.00           H  
HETATM   46  H17 UNL     1       7.808   1.660   0.547  1.00  0.00           H  
HETATM   47  H18 UNL     1       6.535   2.114  -0.627  1.00  0.00           H  
HETATM   48  H19 UNL     1       8.428  -0.288  -0.676  1.00  0.00           H  
HETATM   49  H20 UNL     1       7.771   0.708  -1.994  1.00  0.00           H  
HETATM   50  H21 UNL     1      -2.908  -1.252   3.082  1.00  0.00           H  
HETATM   51  H22 UNL     1      -2.364   0.271   2.184  1.00  0.00           H  
HETATM   52  H23 UNL     1      -1.282  -0.579   3.277  1.00  0.00           H  
HETATM   53  H24 UNL     1       0.019  -3.065   1.322  1.00  0.00           H  
HETATM   54  H25 UNL     1       0.399  -1.578   2.367  1.00  0.00           H  
HETATM   55  H26 UNL     1      -0.769  -2.811   2.903  1.00  0.00           H  
HETATM   56  H27 UNL     1      -1.908  -3.693   0.880  1.00  0.00           H  
HETATM   57  H28 UNL     1      -2.965  -2.572   0.030  1.00  0.00           H  
HETATM   58  H29 UNL     1      -3.242  -2.906   1.789  1.00  0.00           H  
HETATM   59  H30 UNL     1      -2.740   1.692  -2.490  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3   29
CONECT    3    4   33
CONECT    4    5    6    6
CONECT    5   34   35   36
CONECT    6    7   37
CONECT    7    8   29   29
CONECT    8    9    9   10
CONECT   10   11   25
CONECT   11   12   38
CONECT   12   13   13   14
CONECT   14   15   15   19
CONECT   15   16   39
CONECT   16   17   17   40
CONECT   17   18   24
CONECT   18   19   19   21
CONECT   19   20
CONECT   20   41   42   43
CONECT   21   22   44   45
CONECT   22   23   46   47
CONECT   23   24   48   49
CONECT   25   26   27   28
CONECT   26   50   51   52
CONECT   27   53   54   55
CONECT   28   56   57   58
CONECT   29   59
END

HMDB0250201
     RDKit          3D
Chromafenozide
 59 61  0  0  0  0  0  0  0  0999 V2000
   -5.0344    2.8200   -3.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591    1.8574   -1.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7714    1.4665   -1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5284    0.5666   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6557    0.1597    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2593    0.0609    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084    0.4122   -0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443   -0.0636   -0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008    0.4420   -1.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669   -0.8848    0.2234 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2385   -1.0687   -0.1012 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135    0.0347   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574    1.1751    0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -0.1906   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692   -0.9339   -1.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899   -1.1499   -1.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1821   -0.6020   -1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    0.1438    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.3436    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426    1.1278    1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9158    0.7188    0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9916    1.2470   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4964    0.2026   -1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5235   -0.7708   -1.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717   -1.5689    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791   -0.7523    2.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278   -2.3081    2.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671   -2.7463    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112    1.3343   -1.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    2.8230   -3.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9454    2.5595   -3.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0949    3.8360   -2.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7773    1.8707   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1552    1.0943    1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3935   -0.4708    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2836   -0.3711    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316   -0.6501    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029   -2.0097   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1179   -1.3706   -2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944   -1.7290   -2.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459    2.2020    1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260    0.9075    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    1.0328    2.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3247   -0.0807    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6082    1.5826    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8077    1.6605    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5346    2.1138   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4279   -0.2885   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7714    0.7080   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079   -1.2521    3.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    0.2707    2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816   -0.5791    3.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0193   -3.0654    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995   -1.5779    2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687   -2.8106    2.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081   -3.6927    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9652   -2.5723    0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2420   -2.9060    1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398    1.6920   -2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 10 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  7 29  2  0
 29  2  1  0
 19 14  1  0
 24 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  5 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
 11 38  1  0
 15 39  1  0
 16 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
ANS 118	MeSH
ANS-118	MeSH

Chemical Formula

C₂₄H₃₀N₂O₃

Average Molecular Weight

394.515

Monoisotopic Molecular Weight

394.225642834

IUPAC Name

N-tert-butyl-3,5-dimethyl-N'-(5-methyl-3,4-dihydro-2H-1-benzopyran-6-carbonyl)benzohydrazide

Traditional Name

N-tert-butyl-3,5-dimethyl-N'-(5-methyl-3,4-dihydro-2H-1-benzopyran-6-carbonyl)benzohydrazide

CAS Registry Number

Not Available

SMILES

CC1=CC(=CC(C)=C1)C(=O)N(NC(=O)C1=CC=C2OCCCC2=C1C)C(C)(C)C

InChI Identifier

InChI=1S/C24H30N2O3/c1-15-12-16(2)14-18(13-15)23(28)26(24(4,5)6)25-22(27)20-9-10-21-19(17(20)3)8-7-11-29-21/h9-10,12-14H,7-8,11H2,1-6H3,(H,25,27)

InChI Key

HPNSNYBUADCFDR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

1-benzopyrans

Alternative Parents

Substituents

1-benzopyran
Benzoic acid or derivatives
Benzoyl
Xylene
M-xylene
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Carboxylic acid hydrazide
Oxacycle
Ether
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

bisacylhydrazine insecticide (CHEBI:38450 )
Pesticides (C18515 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	4.16	ALOGPS
logP	5.23	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	10.38	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.64 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	116.87 m³·mol⁻¹	ChemAxon
Polarizability	44.45 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	198.15	30932474
DeepCCS	[M-H]-	195.792	30932474
DeepCCS	[M-2H]-	229.644	30932474
DeepCCS	[M+Na]+	204.77	30932474
AllCCS	[M+H]+	197.3	32859911
AllCCS	[M+H-H2O]+	194.8	32859911
AllCCS	[M+NH4]+	199.7	32859911
AllCCS	[M+Na]+	200.3	32859911
AllCCS	[M-H]-	203.1	32859911
AllCCS	[M+Na-2H]-	203.4	32859911
AllCCS	[M+HCOO]-	203.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chromafenozide	CC1=CC(=CC(C)=C1)C(=O)N(NC(=O)C1=CC=C2OCCCC2=C1C)C(C)(C)C	3700.5	Standard polar	33892256
Chromafenozide	CC1=CC(=CC(C)=C1)C(=O)N(NC(=O)C1=CC=C2OCCCC2=C1C)C(C)(C)C	2857.0	Standard non polar	33892256
Chromafenozide	CC1=CC(=CC(C)=C1)C(=O)N(NC(=O)C1=CC=C2OCCCC2=C1C)C(C)(C)C	3043.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Chromafenozide,1TMS,isomer #1	CC1=CC(C)=CC(C(=O)N(N(C(=O)C2=CC=C3OCCCC3=C2C)[Si](C)(C)C)C(C)(C)C)=C1	2996.4	Semi standard non polar	33892256
Chromafenozide,1TMS,isomer #1	CC1=CC(C)=CC(C(=O)N(N(C(=O)C2=CC=C3OCCCC3=C2C)[Si](C)(C)C)C(C)(C)C)=C1	3058.6	Standard non polar	33892256
Chromafenozide,1TMS,isomer #1	CC1=CC(C)=CC(C(=O)N(N(C(=O)C2=CC=C3OCCCC3=C2C)[Si](C)(C)C)C(C)(C)C)=C1	3723.1	Standard polar	33892256
Chromafenozide,1TBDMS,isomer #1	CC1=CC(C)=CC(C(=O)N(N(C(=O)C2=CC=C3OCCCC3=C2C)[Si](C)(C)C(C)(C)C)C(C)(C)C)=C1	3261.2	Semi standard non polar	33892256
Chromafenozide,1TBDMS,isomer #1	CC1=CC(C)=CC(C(=O)N(N(C(=O)C2=CC=C3OCCCC3=C2C)[Si](C)(C)C(C)(C)C)C(C)(C)C)=C1	3252.4	Standard non polar	33892256
Chromafenozide,1TBDMS,isomer #1	CC1=CC(C)=CC(C(=O)N(N(C(=O)C2=CC=C3OCCCC3=C2C)[Si](C)(C)C(C)(C)C)C(C)(C)C)=C1	3782.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Chromafenozide GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-7901000000-f97a7d180103ad983f8b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chromafenozide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Chromafenozide 10V, Positive-QTOF	splash10-000t-0509000000-c4c5c7abf02379296cc0	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chromafenozide 20V, Positive-QTOF	splash10-001i-0905000000-f05b5ef5a9c7caaac7b2	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chromafenozide 40V, Positive-QTOF	splash10-053r-1900000000-3e5d87f7434a547d9b0c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chromafenozide 10V, Negative-QTOF	splash10-03dl-1098000000-6373329d9be7cc3244ea	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chromafenozide 20V, Negative-QTOF	splash10-000g-1798000000-d678c29c92b334244dd3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chromafenozide 40V, Negative-QTOF	splash10-059m-7930000000-7d8beeb6d25187323c94	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chromafenozide 10V, Positive-QTOF	splash10-003s-0903000000-0dedebf4bcaaf925f814	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chromafenozide 20V, Positive-QTOF	splash10-0a4i-0900000000-094e111d75f13b172aae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chromafenozide 40V, Positive-QTOF	splash10-0a4i-0900000000-379093583e927ba7416d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chromafenozide 10V, Negative-QTOF	splash10-0006-0009000000-96278e3cbc65979c1542	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chromafenozide 20V, Negative-QTOF	splash10-0a4i-0912000000-44bf494ad24faef65de2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chromafenozide 40V, Negative-QTOF	splash10-0a4i-1900000000-87277fbf2ff7a895b413	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C18515

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10157484

PDB ID

Not Available

ChEBI ID

38450

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 Chromafenozide (HMDB0250201)

MOL for HMDB0250201 (Chromafenozide)

3D MOL for HMDB0250201 (Chromafenozide)

3D SDF for HMDB0250201 (Chromafenozide)

3D-SDF for HMDB0250201 (Chromafenozide)

PDB for HMDB0250201 (Chromafenozide)

3D PDB for HMDB0250201 (Chromafenozide)

SMILES for HMDB0250201 (Chromafenozide)

INCHI for HMDB0250201 (Chromafenozide)

Structure for HMDB0250201 (Chromafenozide)

3D Structure for HMDB0250201 (Chromafenozide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra