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Showing metabocard for 4-Nitrobenzoyl chloride (HMDB0246533)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:33:01 UTC
Update Date2021-09-26 22:55:41 UTC
HMDB IDHMDB0246533
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Nitrobenzoyl chloride
Description4-Nitrobenzoyl chloride belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. Based on a literature review very few articles have been published on 4-Nitrobenzoyl chloride. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-nitrobenzoyl chloride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Nitrobenzoyl chloride 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246533 (4-Nitrobenzoyl chloride)

  Mrv1572004191602452D          

 12 12  0  0  0  0            999 V2000
    1.4289   -0.0000    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
    1.4289    0.8250    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   -0.4125    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  9  2  0  0  0  0
 12  9  2  0  0  0  0
M  END
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3D MOL for HMDB0246533 (4-Nitrobenzoyl chloride)

HMDB0246533
     RDKit          3D
4-Nitrobenzoyl chloride
 16 16  0  0  0  0  0  0  0  0999 V2000
    3.1913   -1.7138   -0.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -0.5149   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056    0.7293   -0.0560 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3695   -0.2531   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689    1.0321   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897    1.2763   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215    0.2441    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187    0.4906    0.0230 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.3162    1.6267    0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609   -0.5881    0.0498 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.9096   -1.0354    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492   -1.2791    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5846    1.8475   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8944    2.2947   -0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199   -1.8687    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553   -2.2882    0.0279 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  2  0
 12  4  1  0
  5 13  1  0
  6 14  1  0
 11 15  1  0
 12 16  1  0
M  CHG  2   8   1  10  -1
M  END
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3D SDF for HMDB0246533 (4-Nitrobenzoyl chloride)

  Mrv1572004191602452D          

 12 12  0  0  0  0            999 V2000
    1.4289   -0.0000    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
    1.4289    0.8250    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   -0.4125    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  9  2  0  0  0  0
 12  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246533

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC(=O)C1=CC=C(C=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H4ClNO3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H

> <INCHI_KEY>
SKDHHIUENRGTHK-UHFFFAOYSA-N

> <FORMULA>
C7H4ClNO3

> <MOLECULAR_WEIGHT>
185.56

> <EXACT_MASS>
184.9879707

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
15.583270790769657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-nitrobenzoyl chloride

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.104142558333333

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.991662738316439

> <JCHEM_POLAR_SURFACE_AREA>
62.89

> <JCHEM_REFRACTIVITY>
44.497400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzoyl chloride, 4-nitro-

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0246533 (4-Nitrobenzoyl chloride)

HMDB0246533
     RDKit          3D
4-Nitrobenzoyl chloride
 16 16  0  0  0  0  0  0  0  0999 V2000
    3.1913   -1.7138   -0.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -0.5149   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056    0.7293   -0.0560 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3695   -0.2531   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689    1.0321   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897    1.2763   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215    0.2441    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187    0.4906    0.0230 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.3162    1.6267    0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609   -0.5881    0.0498 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.9096   -1.0354    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492   -1.2791    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5846    1.8475   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8944    2.2947   -0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199   -1.8687    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553   -2.2882    0.0279 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  2  0
 12  4  1  0
  5 13  1  0
  6 14  1  0
 11 15  1  0
 12 16  1  0
M  CHG  2   8   1  10  -1
M  END
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PDB for HMDB0246533 (4-Nitrobenzoyl chloride)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0      -0.000  -3.080   0.000  0.00  0.00          Cl+0
HETATM    9  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    5                                                       
CONECT    3    1    6                                                       
CONECT    4    2    6                                                       
CONECT    5    1    2    7                                                  
CONECT    6    3    4    9                                                  
CONECT    7    5    8   10                                                  
CONECT    8    7                                                            
CONECT    9    6   11   12                                                  
CONECT   10    7                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0246533 (4-Nitrobenzoyl chloride)

COMPND    HMDB0246533
HETATM    1  O1  UNL     1       3.191  -1.714  -0.007  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.807  -0.515  -0.022  1.00  0.00           C  
HETATM    3 CL1  UNL     1       4.006   0.729  -0.056  1.00  0.00          CL  
HETATM    4  C2  UNL     1       1.369  -0.253  -0.011  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.869   1.032  -0.026  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.490   1.276  -0.015  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.421   0.244   0.012  1.00  0.00           C  
HETATM    8  N1  UNL     1      -2.819   0.491   0.023  1.00  0.00           N1+
HETATM    9  O2  UNL     1      -3.316   1.627   0.010  1.00  0.00           O  
HETATM   10  O3  UNL     1      -3.661  -0.588   0.050  1.00  0.00           O1-
HETATM   11  C6  UNL     1      -0.910  -1.035   0.027  1.00  0.00           C  
HETATM   12  C7  UNL     1       0.449  -1.279   0.016  1.00  0.00           C  
HETATM   13  H1  UNL     1       1.585   1.848  -0.048  1.00  0.00           H  
HETATM   14  H2  UNL     1      -0.894   2.295  -0.028  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.620  -1.869   0.048  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.855  -2.288   0.028  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   12
CONECT    5    6   13
CONECT    6    7    7   14
CONECT    7    8   11
CONECT    8    9    9   10
CONECT   11   12   12   15
CONECT   12   16
END
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SMILES for HMDB0246533 (4-Nitrobenzoyl chloride)

ClC(=O)C1=CC=C(C=C1)N(=O)=O
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INCHI for HMDB0246533 (4-Nitrobenzoyl chloride)

InChI=1S/C7H4ClNO3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
p-Nitrobenzoyl chlorideMeSH
Chemical FormulaC7H4ClNO3
Average Molecular Weight185.56
Monoisotopic Molecular Weight184.9879707
IUPAC Name4-nitrobenzoyl chloride
Traditional Namebenzoyl chloride, 4-nitro-
CAS Registry NumberNot Available
SMILES
ClC(=O)C1=CC=C(C=C1)N(=O)=O
InChI Identifier
InChI=1S/C7H4ClNO3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H
InChI KeySKDHHIUENRGTHK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrobenzenes
Alternative Parents
Substituents
  • Benzoic acid or derivatives
  • Nitrobenzene
  • Nitroaromatic compound
  • Benzoyl
  • C-nitro compound
  • Organic nitro compound
  • Acyl chloride
  • Acyl halide
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Organic nitrogen compound
  • Organochloride
  • Organonitrogen compound
  • Organohalogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • 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 ID8188
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8502
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 ]