ChEBI
  Marvin  11251014532D          

 10 10  0  0  0  0            999 V2000
    4.9764   -3.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609   -4.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2439   -4.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5320   -4.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474   -3.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6934   -3.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6934   -2.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4105   -3.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645   -3.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747   -2.2216    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  1  6  1  0  0  0  0
  8  6  1  0  0  0  0
  2  1  2  0  0  0  0
  9  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  9  2  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <ID>
CHEBI:30793

> <NAME>
2-chlorobenzoic acid

> <DEFINITION>
A monochlorobenzoic acid having the chloro group at the 2-position.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:19506; CHEBI:1043

> <SYNONYM>
o-chlorobenzoic acid; o-Chlorobenzoic acid; 2-Chlorobenzoic acid

> <IUPAC_NAME>
2-chlorobenzoic acid

> <FORMULA>
C7H5ClO2

> <MASS>
156.56600

> <MONOISOTOPIC_MASS>
155.99781

> <CHARGE>
0

> <SMILES>
OC(=O)c1ccccc1Cl

> <INCHI>
InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)

> <INCHIKEY>
IKCLCGXPQILATA-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
907340

> <CAS_REGISTRY_NUMBER>
118-91-2

> <GMELIN_REGISTRY_NUMBER>
165221

> <REAXYS_REGISTRY_NUMBER>
907340

> <CHEMIDPLUS>
118-91-2

> <KEGG_COMPOUND_ACCESSION>
C02357

> <METACYC_ACCESSION>
CPD-256

> <NIST_CHEMISTRY_WEBBOOK>
118-91-2

> <PUBMED_CITATION>
18623396; 20149490; 21312330; 2743216; 8846991; 8934785

$$$$