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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:06:28 UTC

Update Date

2021-09-26 23:14:35 UTC

HMDB ID

HMDB0257952

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Benzyl-5-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one

Description

2-benzyl-5-(4-chlorophenyl)-6-[4-(methylsulfanyl)phenyl]-2,3-dihydropyridazin-3-one belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl group. Based on a literature review very few articles have been published on 2-benzyl-5-(4-chlorophenyl)-6-[4-(methylsulfanyl)phenyl]-2,3-dihydropyridazin-3-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-benzyl-5-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Benzyl-5-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one 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


  Mrv1652309112121062D          

 29 32  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    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
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
M  END

HMDB0257952
     RDKit          3D
2-Benzyl-5-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one
 48 51  0  0  0  0  0  0  0  0999 V2000
    5.8644    2.3266   -1.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9209    3.0200    0.2048 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    2.0067    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039    2.3459   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    1.5639   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251    0.4540    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -0.3164    0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2227    0.2360    1.2161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735   -0.4189    1.3354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5538    0.2500    1.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563    0.9244    0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3934    0.2205    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1439    0.8410   -0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8615    2.1233   -1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090    2.8037   -0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473    2.2095    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990   -1.7002    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746   -2.3333    1.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2662   -2.3142    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -1.6293    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572   -2.1743   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8028   -3.2336    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762   -3.7592   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -3.2340   -1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0543   -3.9303   -1.8438 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9484   -2.1785   -1.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765   -1.6769   -1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636    0.1139    1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254    0.8945    1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9336    1.2315   -0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2580    2.4601   -2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8614    2.8009   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245    3.2273   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950    1.8589   -0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196    1.0245    2.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212   -0.4273    2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6661   -0.7946    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9558    0.3069   -1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4443    2.6249   -1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6041    3.8179   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    2.7617    0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739   -3.3610    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3872   -3.6782    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -4.5911    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070   -1.7541   -2.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048   -0.8494   -1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -0.7469    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354    0.6530    1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
  6 28  1  0
 28 29  2  0
 29  3  1  0
 20  7  1  0
 27 21  1  0
 16 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 19 42  1  0
 22 43  1  0
 23 44  1  0
 26 45  1  0
 27 46  1  0
 28 47  1  0
 29 48  1  0
M  END


  Mrv1652309112121062D          

 29 32  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    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
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257952

> <DATABASE_NAME>
hmdb

> <SMILES>
CSC1=CC=C(C=C1)C1=NN(CC2=CC=CC=C2)C(=O)C=C1C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H19ClN2OS/c1-29-21-13-9-19(10-14-21)24-22(18-7-11-20(25)12-8-18)15-23(28)27(26-24)16-17-5-3-2-4-6-17/h2-15H,16H2,1H3

> <INCHI_KEY>
HEUAVAATAFEENP-UHFFFAOYSA-N

> <FORMULA>
C24H19ClN2OS

> <MOLECULAR_WEIGHT>
418.94

> <EXACT_MASS>
418.0906621

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
44.482462224357626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-benzyl-5-(4-chlorophenyl)-6-[4-(methylsulfanyl)phenyl]-2,3-dihydropyridazin-3-one

> <ALOGPS_LOGP>
5.37

> <JCHEM_LOGP>
6.208381369666666

> <ALOGPS_LOGS>
-6.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8949760037350365

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
122.22850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.49e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-benzyl-5-(4-chlorophenyl)-6-[4-(methylsulfanyl)phenyl]pyridazin-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0257952
     RDKit          3D
2-Benzyl-5-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one
 48 51  0  0  0  0  0  0  0  0999 V2000
    5.8644    2.3266   -1.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9209    3.0200    0.2048 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    2.0067    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039    2.3459   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    1.5639   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251    0.4540    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -0.3164    0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2227    0.2360    1.2161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735   -0.4189    1.3354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5538    0.2500    1.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563    0.9244    0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3934    0.2205    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1439    0.8410   -0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8615    2.1233   -1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090    2.8037   -0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473    2.2095    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990   -1.7002    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746   -2.3333    1.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2662   -2.3142    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -1.6293    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572   -2.1743   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8028   -3.2336    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762   -3.7592   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -3.2340   -1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0543   -3.9303   -1.8438 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9484   -2.1785   -1.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765   -1.6769   -1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636    0.1139    1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254    0.8945    1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9336    1.2315   -0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2580    2.4601   -2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8614    2.8009   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245    3.2273   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950    1.8589   -0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196    1.0245    2.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212   -0.4273    2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6661   -0.7946    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9558    0.3069   -1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4443    2.6249   -1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6041    3.8179   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    2.7617    0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739   -3.3610    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3872   -3.6782    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -4.5911    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070   -1.7541   -2.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048   -0.8494   -1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -0.7469    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354    0.6530    1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
  6 28  1  0
 28 29  2  0
 29  3  1  0
 20  7  1  0
 27 21  1  0
 16 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 19 42  1  0
 22 43  1  0
 23 44  1  0
 26 45  1  0
 27 46  1  0
 28 47  1  0
 29 48  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       4.001  -5.390   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.335 -12.320   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       5.335 -13.860   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0      -2.667  -9.240   0.000  0.00  0.00          Cl+0
HETATM   23  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   23                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    9   16                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19                                                            
CONECT   23   11   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0257952
HETATM    1  C1  UNL     1       5.864   2.327  -1.186  1.00  0.00           C  
HETATM    2  S1  UNL     1       4.921   3.020   0.205  1.00  0.00           S  
HETATM    3  C2  UNL     1       3.435   2.007   0.374  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.304   2.346  -0.311  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.169   1.564  -0.174  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.125   0.454   0.622  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.091  -0.316   0.722  1.00  0.00           C  
HETATM    8  N1  UNL     1      -1.223   0.236   1.216  1.00  0.00           N  
HETATM    9  N2  UNL     1      -2.373  -0.419   1.335  1.00  0.00           N  
HETATM   10  C7  UNL     1      -3.554   0.250   1.875  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.356   0.924   0.824  1.00  0.00           C  
HETATM   12  C9  UNL     1      -5.393   0.220   0.258  1.00  0.00           C  
HETATM   13  C10 UNL     1      -6.144   0.841  -0.725  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.861   2.123  -1.124  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.809   2.804  -0.533  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.047   2.210   0.447  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.399  -1.700   0.939  1.00  0.00           C  
HETATM   18  O1  UNL     1      -3.475  -2.333   1.045  1.00  0.00           O  
HETATM   19  C15 UNL     1      -1.266  -2.314   0.425  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.076  -1.629   0.303  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.157  -2.174  -0.220  1.00  0.00           C  
HETATM   22  C18 UNL     1       1.803  -3.234   0.382  1.00  0.00           C  
HETATM   23  C19 UNL     1       2.976  -3.759  -0.111  1.00  0.00           C  
HETATM   24  C20 UNL     1       3.560  -3.234  -1.247  1.00  0.00           C  
HETATM   25 CL1  UNL     1       5.054  -3.930  -1.844  1.00  0.00          CL  
HETATM   26  C21 UNL     1       2.948  -2.178  -1.876  1.00  0.00           C  
HETATM   27  C22 UNL     1       1.777  -1.677  -1.357  1.00  0.00           C  
HETATM   28  C23 UNL     1       2.264   0.114   1.310  1.00  0.00           C  
HETATM   29  C24 UNL     1       3.425   0.895   1.185  1.00  0.00           C  
HETATM   30  H1  UNL     1       5.934   1.232  -0.996  1.00  0.00           H  
HETATM   31  H2  UNL     1       5.258   2.460  -2.102  1.00  0.00           H  
HETATM   32  H3  UNL     1       6.861   2.801  -1.276  1.00  0.00           H  
HETATM   33  H4  UNL     1       2.325   3.227  -0.949  1.00  0.00           H  
HETATM   34  H5  UNL     1       0.295   1.859  -0.727  1.00  0.00           H  
HETATM   35  H6  UNL     1      -3.220   1.024   2.592  1.00  0.00           H  
HETATM   36  H7  UNL     1      -4.221  -0.427   2.421  1.00  0.00           H  
HETATM   37  H8  UNL     1      -5.666  -0.795   0.534  1.00  0.00           H  
HETATM   38  H9  UNL     1      -6.956   0.307  -1.177  1.00  0.00           H  
HETATM   39  H10 UNL     1      -6.444   2.625  -1.898  1.00  0.00           H  
HETATM   40  H11 UNL     1      -4.604   3.818  -0.864  1.00  0.00           H  
HETATM   41  H12 UNL     1      -3.215   2.762   0.908  1.00  0.00           H  
HETATM   42  H13 UNL     1      -1.274  -3.361   0.097  1.00  0.00           H  
HETATM   43  H14 UNL     1       1.387  -3.678   1.271  1.00  0.00           H  
HETATM   44  H15 UNL     1       3.466  -4.591   0.377  1.00  0.00           H  
HETATM   45  H16 UNL     1       3.407  -1.754  -2.782  1.00  0.00           H  
HETATM   46  H17 UNL     1       1.305  -0.849  -1.857  1.00  0.00           H  
HETATM   47  H18 UNL     1       2.311  -0.747   1.958  1.00  0.00           H  
HETATM   48  H19 UNL     1       4.335   0.653   1.713  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   29
CONECT    4    5   33
CONECT    5    6    6   34
CONECT    6    7   28
CONECT    7    8    8   20
CONECT    8    9
CONECT    9   10   17
CONECT   10   11   35   36
CONECT   11   12   12   16
CONECT   12   13   37
CONECT   13   14   14   38
CONECT   14   15   39
CONECT   15   16   16   40
CONECT   16   41
CONECT   17   18   18   19
CONECT   19   20   20   42
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   43
CONECT   23   24   24   44
CONECT   24   25   26
CONECT   26   27   27   45
CONECT   27   46
CONECT   28   29   29   47
CONECT   29   48
END

HMDB0257952
     RDKit          3D
2-Benzyl-5-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one
 48 51  0  0  0  0  0  0  0  0999 V2000
    5.8644    2.3266   -1.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9209    3.0200    0.2048 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    2.0067    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039    2.3459   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    1.5639   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251    0.4540    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -0.3164    0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2227    0.2360    1.2161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735   -0.4189    1.3354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5538    0.2500    1.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563    0.9244    0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3934    0.2205    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1439    0.8410   -0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8615    2.1233   -1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090    2.8037   -0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473    2.2095    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990   -1.7002    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746   -2.3333    1.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2662   -2.3142    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -1.6293    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572   -2.1743   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8028   -3.2336    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762   -3.7592   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -3.2340   -1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0543   -3.9303   -1.8438 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9484   -2.1785   -1.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765   -1.6769   -1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636    0.1139    1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254    0.8945    1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9336    1.2315   -0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2580    2.4601   -2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8614    2.8009   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245    3.2273   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950    1.8589   -0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196    1.0245    2.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212   -0.4273    2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6661   -0.7946    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9558    0.3069   -1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4443    2.6249   -1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6041    3.8179   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    2.7617    0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739   -3.3610    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3872   -3.6782    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -4.5911    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070   -1.7541   -2.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048   -0.8494   -1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -0.7469    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354    0.6530    1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
  6 28  1  0
 28 29  2  0
 29  3  1  0
 20  7  1  0
 27 21  1  0
 16 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Benzyl-5-(4-chlorophenyl)-6-[4-(methylsulphanyl)phenyl]-2,3-dihydropyridazin-3-one	Generator
2-Benzyl-5-(4-chlorophenyl)-6-(4-methylsulphanylphenyl)pyridazin-3-one	Generator
K832 CPD	MeSH
2-Benzyl-5-(4-chlorophenyl)-6-(4-(methylthio)phenyl)-2H-pyridazin-3-one	MeSH

Chemical Formula

C₂₄H₁₉ClN₂OS

Average Molecular Weight

418.94

Monoisotopic Molecular Weight

418.0906621

IUPAC Name

2-benzyl-5-(4-chlorophenyl)-6-[4-(methylsulfanyl)phenyl]-2,3-dihydropyridazin-3-one

Traditional Name

2-benzyl-5-(4-chlorophenyl)-6-[4-(methylsulfanyl)phenyl]pyridazin-3-one

CAS Registry Number

Not Available

SMILES

CSC1=CC=C(C=C1)C1=NN(CC2=CC=CC=C2)C(=O)C=C1C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C24H19ClN2OS/c1-29-21-13-9-19(10-14-21)24-22(18-7-11-20(25)12-8-18)15-23(28)27(26-24)16-17-5-3-2-4-6-17/h2-15H,16H2,1H3

InChI Key

HEUAVAATAFEENP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyridazines and derivatives

Direct Parent

Phenylpyridazines

Alternative Parents

Substituents

Phenylpyridazine
Aryl thioether
Thiophenol ether
Alkylarylthioether
Pyridazinone
Halobenzene
Chlorobenzene
Benzenoid
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Heteroaromatic compound
Lactam
Azacycle
Sulfenyl compound
Thioether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen 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)

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	5.37	ALOGPS
logP	6.21	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	32.67 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	122.23 m³·mol⁻¹	ChemAxon
Polarizability	44.48 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	194.926	30932474
DeepCCS	[M-H]-	192.568	30932474
DeepCCS	[M-2H]-	226.177	30932474
DeepCCS	[M+Na]+	201.37	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Benzyl-5-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one	CSC1=CC=C(C=C1)C1=NN(CC2=CC=CC=C2)C(=O)C=C1C1=CC=C(Cl)C=C1	4859.3	Standard polar	33892256
2-Benzyl-5-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one	CSC1=CC=C(C=C1)C1=NN(CC2=CC=CC=C2)C(=O)C=C1C1=CC=C(Cl)C=C1	3562.3	Standard non polar	33892256
2-Benzyl-5-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one	CSC1=CC=C(C=C1)C1=NN(CC2=CC=CC=C2)C(=O)C=C1C1=CC=C(Cl)C=C1	3708.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Benzyl-5-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9212100000-89423ca27217ed070481	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Benzyl-5-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

8020674

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9844960

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 2-Benzyl-5-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one (HMDB0257952)

MOL for HMDB0257952 (2-Benzyl-5-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one)

3D MOL for HMDB0257952 (2-Benzyl-5-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one)

3D SDF for HMDB0257952 (2-Benzyl-5-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one)

3D-SDF for HMDB0257952 (2-Benzyl-5-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one)

PDB for HMDB0257952 (2-Benzyl-5-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one)

3D PDB for HMDB0257952 (2-Benzyl-5-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one)

SMILES for HMDB0257952 (2-Benzyl-5-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one)

INCHI for HMDB0257952 (2-Benzyl-5-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one)

Structure for HMDB0257952 (2-Benzyl-5-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one)

3D Structure for HMDB0257952 (2-Benzyl-5-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra