2OH

4,4'-PROPANE-2,2-DIYLDIPHENOL

Created:	2006-11-20
Last modified:	2020-05-26

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7 entries where 2OH is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	0
Bond Count	34
Aromatic Bond Count	12

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Chemical Component Summary
Name	4,4'-PROPANE-2,2-DIYLDIPHENOL
Synonyms	4,4'-ISOPROPYLIDENEDIPHENOL; BISPHENOL A
Systematic Name (OpenEye OEToolkits)	4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
Formula	C₁₅ H₁₆ O₂
Molecular Weight	228.286
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Oc1ccc(cc1)C(c2ccc(O)cc2)(C)C
SMILES	CACTVS	3.341	CC(C)(c1ccc(O)cc1)c2ccc(O)cc2
SMILES	OpenEye OEToolkits	1.5.0	CC(C)(c1ccc(cc1)O)c2ccc(cc2)O
Canonical SMILES	CACTVS	3.341	CC(C)(c1ccc(O)cc1)c2ccc(O)cc2
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(C)(c1ccc(cc1)O)c2ccc(cc2)O
InChI	InChI	1.03	InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
InChIKey	InChI	1.03	IISBACLAFKSPIT-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB06973
Name	Bisphenol A
Groups	experimental
Synonyms	BPA Dianin's compound Bisphenol-A 4,4'-Isopropylidenediphenol 4,4'-Bisphenol A Bisphenol A
Categories	Air Pollutants Air Pollutants, Occupational Antioxidants Benzene Derivatives Benzopyrans Environmental Pollutants Estrogens Estrogens, Non-Steroidal Free Radical Scavengers Heterocyclic Compounds, Fused-Ring Hormones Hormones, Hormone Substitutes, and Hormone Antagonists Pyrans Toxic Actions
CAS number	80-05-7

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Estrogen-related receptor gamma	MDSVELCLPESFSLHYEEELLCRMSNKDRHIDSSCSSFIKTEPSSPASLT...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource Name	Reference
Pharos	CHEMBL418971
PubChem	6623
ChEMBL	CHEMBL418971
ChEBI	CHEBI:33216
CCDC/CSD	CEGYOC03, RAWDAU, XUNSAD, MAFQIU, CEGYOC, ORARUV, FAGDOI, XUNROQ, UHUNAM, CEGYOC04, SIXDOS, SIPSOA, RAWBOG, LODKUM, CEGYOC02, RIQFII, GEHJAE, RAXZEZ, RAXZAV, FATQEA
COD	2101838, 8000146, 2101832, 1519607