8G0

benzene-1,3-dicarboxylic acid

Created:	2017-06-30
Last modified:	2018-03-21

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2 entries where 8G0 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	18
Chiral Atom Count	0
Bond Count	18
Aromatic Bond Count	6

2D diagram of 8G0

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Chemical Component Summary
Name	benzene-1,3-dicarboxylic acid
Systematic Name (OpenEye OEToolkits)	benzene-1,3-dicarboxylic acid
Formula	C₈ H₆ O₄
Molecular Weight	166.131
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)c1cccc(c1)C(O)=O
SMILES	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)C(=O)O)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)c1cccc(c1)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)C(=O)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChIKey	InChI	1.03	QQVIHTHCMHWDBS-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	23461093, 8496
ChEMBL	CHEMBL1871181
ChEBI	CHEBI:30802
CCDC/CSD	NUGZEV, BENZDC11, EFIKEK, AXIMAX, PESROV, PESROV01, NEBXOJ, VORLOE, AXUGOQ, HUTYIG, BENZDC01, EYURAS, YUMQOO, LOYRIC, LATLIC, BOMTOO, PUPGUD01, XUNGIW, CUMQEH, PAWKOP, BENZDC10, DOGCEK, NUGZEV01, COZYUM, YAHJIC, RIYXUT, TEZNET01, NANQEZ, TENSOW, PUPGUD, JAWVOT, MIPVOW, JIKTUV, CUWZAW, TEZNET, MIPVIQ, LAWBER, GABYUE, NANQAV, TENSIQ, VOHWUL, WOGROA, SIYCEJ, CURKIL, VANKIH, SASBUN, BAJXAP, VAPPEL, SASBOH
COD	2015134

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.