
Marvin  10310613082D          

  6  6  0  0  0  0            999 V2000
    0.7145   -0.4125    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
    0.0000    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    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
> <ID>
CHEBI:16716

> <NAME>
benzene

> <DEFINITION>
A six-carbon aromatic annulene in which each carbon atom donates one of its two 2p electrons into a delocalised π system. A toxic, flammable liquid byproduct of coal distillation, it is used as an industrial solvent. Benzene is a carcinogen that also damages bone marrow and the central nervous system.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:41187; CHEBI:3025; CHEBI:13876; CHEBI:22703

> <SYNONYM>
Pyrobenzole; Pyrobenzol; phenyl hydride; Phene; Mineral naphtha; cyclohexatriene; Coal naphtha; Bicarburet of hydrogen; benzole; Benzol; Benzine; benzene; benzene; BENZENE; Benzene; Benzen; [6]annulene

> <IUPAC_NAME>
benzene

> <FORMULA>
C6H6

> <MASS>
78.11184

> <MONOISOTOPIC_MASS>
78.04695

> <CHARGE>
0

> <SMILES>
c1ccccc1

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

> <INCHIKEY>
UHOVQNZJYSORNB-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
969212

> <CAS_REGISTRY_NUMBER>
71-43-2

> <GMELIN_REGISTRY_NUMBER>
1671

> <REAXYS_REGISTRY_NUMBER>
969212

> <CHEMIDPLUS>
71-43-2

> <KEGG_COMPOUND_ACCESSION>
C01407

> <NIST_CHEMISTRY_WEBBOOK>
71-43-2

> <PDBECHEM_ACCESSION>
BNZ

> <WIKIPEDIA_ACCESSION>
Benzene

> <PUBMED_CITATION>
11684179; 11993966; 12857942; 14677922; 15468289; 15935818; 16161967; 17373369; 18072742; 18407866; 18409691; 18836923; 19228219; 21325737; 23088855; 23222815; 23534829; 6353911; 8124204

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