A1BUB

2-hydroxy-4-methylbenzoic acid

Created:	2025-01-22
Last modified:	2025-03-26

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1 entries where A1BUB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	19
Chiral Atom Count	0
Bond Count	19
Aromatic Bond Count	6

2D diagram of A1BUB

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Chemical Component Summary
Name	2-hydroxy-4-methylbenzoic acid
Synonyms	4-methyl salicylic acid
Systematic Name (OpenEye OEToolkits)	4-methyl-2-oxidanyl-benzoic acid
Formula	C₈ H₈ O₃
Molecular Weight	152.147
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OC(=O)c1ccc(C)cc1O
SMILES	CACTVS	3.385	Cc1ccc(C(O)=O)c(O)c1
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccc(c(c1)O)C(=O)O
Canonical SMILES	CACTVS	3.385	Cc1ccc(C(O)=O)c(O)c1
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccc(c(c1)O)C(=O)O
InChI	InChI	1.06	InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)
InChIKey	InChI	1.06	NJESAXZANHETJV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	5788
ChEMBL	CHEMBL1650625
ChEBI	CHEBI:20450

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.