Showing metabocard for Benzene (MMDBc0048004)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-19 21:45:20 UTC
Update Date2024-09-27 17:31:20 UTC
Metabolite IDMMDBc0048004
Metabolite Identification
Common NameBenzene
DescriptionBenzene is an organic chemical compound with the molecular formula C6H6. The benzene molecule is composed of six carbon atoms joined in a planar ring with one hydrogen atom attached to each. Because it contains only carbon and hydrogen atoms, benzene is classed as a hydrocarbon. Benzene, also known as benzol or [6]annulene, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Benzene is a natural constituent of crude oil and is one of the elementary petrochemicals. Due to the cyclic continuous pi bonds between the carbon atoms, benzene is classed as an aromatic hydrocarbon. It is sometimes abbreviated PhH. Benzene is a colorless and highly flammable liquid with a sweet smell, and is partially responsible for the aroma around petrol (gasoline) stations. It is used primarily as a precursor to the manufacture of chemicals with more complex structure, such as ethylbenzene and cumene, of which billions of kilograms are produced annually. Although a major industrial chemical, benzene finds limited use in consumer items because of its toxicity. Benzene is formally rated as a carcinogen (by IARC 1) and is also a potentially toxic compound. Benzene has been found to be associated with several diseases such as autism and pervasive developmental disorder not otherwise specified.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9250dee240>


  Mrv1652303202019012D          

  6  6  0  0  0  0            999 V2000
   -0.8705    0.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849   -0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705   -1.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560    0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9250dee240>

HMDB0001505
     RDKit          3D
Benzene
 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.3510   -0.2194    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184   -1.3101   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402   -1.0692   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408    0.2119   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116    1.3013    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8485    1.0740    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4079   -0.3969    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635   -2.3259   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5161   -1.9123   -0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.3993   -0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    2.3226    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148    1.9246    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
M  END
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3D SDF for #<Metabolite:0x00007f9250dee240>


  Mrv1652303202019012D          

  6  6  0  0  0  0            999 V2000
   -0.8705    0.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849   -0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705   -1.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560    0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0048004

> <DATABASE_NAME>
MIME

> <SMILES>
C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

> <INCHI_KEY>
UHOVQNZJYSORNB-UHFFFAOYSA-N

> <FORMULA>
C6H6

> <MOLECULAR_WEIGHT>
78.1118

> <EXACT_MASS>
78.046950192

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.891672212088666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzene

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.973245816

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
26.058

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f9250dee240>

HMDB0001505
     RDKit          3D
Benzene
 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.3510   -0.2194    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184   -1.3101   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402   -1.0692   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408    0.2119   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116    1.3013    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8485    1.0740    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4079   -0.3969    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635   -2.3259   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5161   -1.9123   -0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.3993   -0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    2.3226    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148    1.9246    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
M  END
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PDB for #<Metabolite:0x00007f9250dee240>

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      -1.625   0.915   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.958   0.145   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.958  -1.395   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.625  -2.165   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.291  -1.395   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.291   0.145   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
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3D PDB for #<Metabolite:0x00007f9250dee240>

COMPND    HMDB0001505
HETATM    1  C1  UNL     1      -1.351  -0.219   0.028  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.518  -1.310  -0.121  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.840  -1.069  -0.147  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.341   0.212  -0.028  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.512   1.301   0.120  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.848   1.074   0.148  1.00  0.00           C  
HETATM    7  H1  UNL     1      -2.408  -0.397   0.049  1.00  0.00           H  
HETATM    8  H2  UNL     1      -0.863  -2.326  -0.217  1.00  0.00           H  
HETATM    9  H3  UNL     1       1.516  -1.912  -0.263  1.00  0.00           H  
HETATM   10  H4  UNL     1       2.425   0.399  -0.049  1.00  0.00           H  
HETATM   11  H5  UNL     1       0.870   2.323   0.217  1.00  0.00           H  
HETATM   12  H6  UNL     1      -1.515   1.925   0.264  1.00  0.00           H  
CONECT    1    2    2    6    7
CONECT    2    3    8
CONECT    3    4    4    9
CONECT    4    5   10
CONECT    5    6    6   11
CONECT    6   12
END
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SMILES for #<Metabolite:0x00007f9250dee240>

C1=CC=CC=C1
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INCHI for #<Metabolite:0x00007f9250dee240>

InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
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Synonyms
ValueSource
[6]AnnuleneChEBI
BenzenChEBI
BenzineChEBI
BenzolChEBI
BenzoleChEBI
Bicarburet OF hydrogenChEBI
Coal naphthaChEBI
CyclohexatrieneChEBI
Mineral naphthaChEBI
PheneChEBI
Phenyl hydrideChEBI
PyrobenzolChEBI
PyrobenzoleChEBI
(6)AnnuleneHMDB
AnnuleneHMDB
Aromatic alkaneHMDB
BenzeenHMDB
BenzinHMDB
BenzinumHMDB
Benzol 90HMDB
BenzoleneHMDB
BenzoloHMDB
BenzolumHMDB
BNZHMDB
Carbon oilHMDB
FenzenHMDB
Motor benzolHMDB
PolystreamHMDB
RNGHMDB
{[6]annulene}HMDB
Molecular FormulaC6H6
Average Mass78.1118
Monoisotopic Mass78.046950192
IUPAC Namebenzene
Traditional Namebenzene
CAS Registry NumberNot Available
SMILES
C1=CC=CC=C1
InChI Identifier
InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
InChI KeyUHOVQNZJYSORNB-UHFFFAOYSA-N