Hmdb loader

Showing metabocard for Fenclorac (HMDB0252195)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:02:40 UTC
Update Date2021-09-26 23:04:37 UTC
HMDB IDHMDB0252195
Secondary Accession NumbersNone
Metabolite Identification
Common NameFenclorac
DescriptionFenclorac belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety. Based on a literature review very few articles have been published on Fenclorac. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fenclorac is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fenclorac 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0252195 (Fenclorac)

  Mrv1652309112112022D          

 18 19  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
Download

3D MOL for HMDB0252195 (Fenclorac)

HMDB0252195
     RDKit          3D
Fenclorac
 34 35  0  0  0  0  0  0  0  0999 V2000
    5.8970   -1.0789    0.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800   -0.1206    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1681    0.6998   -0.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624    0.1201    1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177   -1.1310    2.5576 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6885    0.0415    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171    1.0951    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255    1.0124    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0801   -0.1320   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -0.2368   -0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    1.1259   -0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959    1.0234   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291    0.2002   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446   -0.7516    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818   -1.2514   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -1.1609   -0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634   -2.5944   -1.1786 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2658   -1.0984    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9857    0.6994   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2658    1.0880    1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    2.0031    1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602    1.9046    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332   -0.2715   -1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621    1.3136    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374    1.9109   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445    0.6650   -2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972    2.0565   -0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8964   -0.4019   -0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6395    0.8390    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546   -0.2596    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414   -1.6522    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343   -2.2769   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8807   -1.4364   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365   -1.9440    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  9 16  1  0
 16 17  1  0
 16 18  2  0
 18  6  1  0
 15 10  1  0
  3 19  1  0
  4 20  1  0
  7 21  1  0
  8 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 18 34  1  0
M  END
Download

3D SDF for HMDB0252195 (Fenclorac)

  Mrv1652309112112022D          

 18 19  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252195

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(Cl)C1=CC(Cl)=C(C=C1)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16Cl2O2/c15-12-8-10(13(16)14(17)18)6-7-11(12)9-4-2-1-3-5-9/h6-9,13H,1-5H2,(H,17,18)

> <INCHI_KEY>
GXEUNRBWEAIPCN-UHFFFAOYSA-N

> <FORMULA>
C14H16Cl2O2

> <MOLECULAR_WEIGHT>
287.18

> <EXACT_MASS>
286.0527352

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
29.24240193791521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-2-(3-chloro-4-cyclohexylphenyl)acetic acid

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
4.96946142

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8507621806532724

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
72.7512

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenclorac

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0252195 (Fenclorac)

HMDB0252195
     RDKit          3D
Fenclorac
 34 35  0  0  0  0  0  0  0  0999 V2000
    5.8970   -1.0789    0.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800   -0.1206    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1681    0.6998   -0.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624    0.1201    1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177   -1.1310    2.5576 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6885    0.0415    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171    1.0951    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255    1.0124    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0801   -0.1320   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -0.2368   -0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    1.1259   -0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959    1.0234   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291    0.2002   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446   -0.7516    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818   -1.2514   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -1.1609   -0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634   -2.5944   -1.1786 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2658   -1.0984    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9857    0.6994   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2658    1.0880    1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    2.0031    1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602    1.9046    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332   -0.2715   -1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621    1.3136    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374    1.9109   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445    0.6650   -2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972    2.0565   -0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8964   -0.4019   -0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6395    0.8390    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546   -0.2596    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414   -1.6522    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343   -2.2769   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8807   -1.4364   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365   -1.9440    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  9 16  1  0
 16 17  1  0
 16 18  2  0
 18  6  1  0
 15 10  1  0
  3 19  1  0
  4 20  1  0
  7 21  1  0
  8 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 18 34  1  0
M  END
Download

PDB for HMDB0252195 (Fenclorac)

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       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   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       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   17 Cl   UNK     0       0.000   4.620   0.000  0.00  0.00          Cl+0
HETATM   18 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   12                                                  
CONECT    8    7    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13                                                            
CONECT   18    8                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END
Download

3D PDB for HMDB0252195 (Fenclorac)

COMPND    HMDB0252195
HETATM    1  O1  UNL     1       5.897  -1.079   0.354  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.080  -0.121   0.260  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.168   0.700  -0.859  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.062   0.120   1.309  1.00  0.00           C  
HETATM    5 CL1  UNL     1       4.218  -1.131   2.558  1.00  0.00          CL  
HETATM    6  C3  UNL     1       2.689   0.042   0.756  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.817   1.095   0.857  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.526   1.012   0.334  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.080  -0.132  -0.302  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.240  -0.237  -0.842  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.934   1.126  -0.645  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.396   1.023  -1.042  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.129   0.200  -0.001  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.145  -0.752   0.649  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.182  -1.251  -0.427  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.988  -1.161  -0.379  1.00  0.00           C  
HETATM   17 CL2  UNL     1       0.463  -2.594  -1.179  1.00  0.00          CL  
HETATM   18  C14 UNL     1       2.266  -1.098   0.130  1.00  0.00           C  
HETATM   19  H1  UNL     1       5.986   0.699  -1.448  1.00  0.00           H  
HETATM   20  H2  UNL     1       4.266   1.088   1.780  1.00  0.00           H  
HETATM   21  H3  UNL     1       2.165   2.003   1.360  1.00  0.00           H  
HETATM   22  H4  UNL     1      -0.060   1.905   0.472  1.00  0.00           H  
HETATM   23  H5  UNL     1      -1.133  -0.272  -1.977  1.00  0.00           H  
HETATM   24  H6  UNL     1      -1.962   1.314   0.449  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.437   1.911  -1.217  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.544   0.665  -2.069  1.00  0.00           H  
HETATM   27  H9  UNL     1      -3.797   2.057  -1.000  1.00  0.00           H  
HETATM   28  H10 UNL     1      -4.896  -0.402  -0.527  1.00  0.00           H  
HETATM   29  H11 UNL     1      -4.639   0.839   0.748  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.655  -0.260   1.487  1.00  0.00           H  
HETATM   31  H13 UNL     1      -3.741  -1.652   0.997  1.00  0.00           H  
HETATM   32  H14 UNL     1      -1.834  -2.277  -0.213  1.00  0.00           H  
HETATM   33  H15 UNL     1      -2.881  -1.436  -1.305  1.00  0.00           H  
HETATM   34  H16 UNL     1       2.937  -1.944   0.038  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   19
CONECT    4    5    6   20
CONECT    6    7    7   18
CONECT    7    8   21
CONECT    8    9    9   22
CONECT    9   10   16
CONECT   10   11   15   23
CONECT   11   12   24   25
CONECT   12   13   26   27
CONECT   13   14   28   29
CONECT   14   15   30   31
CONECT   15   32   33
CONECT   16   17   18   18
CONECT   18   34
END
Download

SMILES for HMDB0252195 (Fenclorac)

OC(=O)C(Cl)C1=CC(Cl)=C(C=C1)C1CCCCC1
Download

INCHI for HMDB0252195 (Fenclorac)

InChI=1S/C14H16Cl2O2/c15-12-8-10(13(16)14(17)18)6-7-11(12)9-4-2-1-3-5-9/h6-9,13H,1-5H2,(H,17,18)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
alpha-m-Dichloro-p-cyclohexylphenylacetic acid diethylammonium saltHMDB
Fenclorac, (+-)-isomerHMDB
Chemical FormulaC14H16Cl2O2
Average Molecular Weight287.18
Monoisotopic Molecular Weight286.0527352
IUPAC Name2-chloro-2-(3-chloro-4-cyclohexylphenyl)acetic acid
Traditional Namefenclorac
CAS Registry NumberNot Available
SMILES
OC(=O)C(Cl)C1=CC(Cl)=C(C=C1)C1CCCCC1
InChI Identifier
InChI=1S/C14H16Cl2O2/c15-12-8-10(13(16)14(17)18)6-7-11(12)9-4-2-1-3-5-9/h6-9,13H,1-5H2,(H,17,18)
InChI KeyGXEUNRBWEAIPCN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentChlorobenzenes
Alternative Parents
Substituents
  • Chlorobenzene
  • Aryl chloride
  • Aryl halide
  • Alpha-halocarboxylic acid
  • Alpha-halocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Alkyl chloride
  • Organohalogen compound
  • Organochloride
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Alkyl halide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID34397
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound37494
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]