EGM

4-ethylbenzoic acid

Created:	2012-04-09
Last modified:	2013-02-15

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4 entries where EGM is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	21
Chiral Atom Count	0
Bond Count	21
Aromatic Bond Count	6

2D diagram of EGM

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Chemical Component Summary
Name	4-ethylbenzoic acid
Systematic Name (OpenEye OEToolkits)	4-ethylbenzoic acid
Formula	C₉ H₁₀ O₂
Molecular Weight	150.174
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccc(cc1)CC
SMILES	CACTVS	3.370	CCc1ccc(cc1)C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	CCc1ccc(cc1)C(=O)O
Canonical SMILES	CACTVS	3.370	CCc1ccc(cc1)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCc1ccc(cc1)C(=O)O
InChI	InChI	1.03	InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)
InChIKey	InChI	1.03	ZQVKTHRQIXSMGY-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	12086
ChEMBL	CHEMBL100768
ChEBI	CHEBI:90074
CCDC/CSD	XUVTUE

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.