H3W

bisphenol-B

Created:2018-11-15
Last modified:  2019-07-03

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Chemical Details

Formal Charge0
Atom Count36
Chiral Atom Count0
Bond Count37
Aromatic Bond Count12
2D diagram of H3W

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Chemical Component Summary

Namebisphenol-B
Systematic Name (OpenEye OEToolkits)4-[2-(4-hydroxyphenyl)butan-2-yl]phenol
FormulaC16 H18 O2
Molecular Weight242.313
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CCC(C)(c1ccc(O)cc1)c2ccc(O)cc2
SMILESOpenEye OEToolkits2.0.6CCC(C)(c1ccc(cc1)O)c2ccc(cc2)O
Canonical SMILESCACTVS3.385 CCC(C)(c1ccc(O)cc1)c2ccc(O)cc2
Canonical SMILESOpenEye OEToolkits2.0.6 CCC(C)(c1ccc(cc1)O)c2ccc(cc2)O
InChIInChI1.03 InChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3
InChIKeyInChI1.03 HTVITOHKHWFJKO-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 66166
ChEMBL CHEMBL371077
ChEBI CHEBI:34581