Structural Complex
Chemical ID: 0OO
IUPAC Name: (3-phenoxyphenyl)methanol
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(Oc2ccccc2)cc1
InChI: InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H
InChI Key: USIUVYZYUHIAEV-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C13 H12 O2
Molecular weight: 200.233
Hydrogen Bond Acceptor: 2
Hydrogen Bond Donor: 1
Rotatable Bonds: 4
Heavy Atoms: 15
Systematic name
Program Version Descriptor
ACDLabs 12.01 (3-phenoxyphenyl)methanol
OpenEye OEToolkits 1.7.6 (3-phenoxyphenyl)methanol
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O(c1ccccc1)c2cc(ccc2)CO
InChI InChI 1.03 InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2
InChIKey InChI 1.03 KGANAERDZBAECK-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.370 OCc1cccc(Oc2ccccc2)c1
SMILES CACTVS 3.370 OCc1cccc(Oc2ccccc2)c1
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 c1ccc(cc1)Oc2cccc(c2)CO
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)Oc2cccc(c2)CO
Chemical Database Mapping
Database Reference ID
ChEMBL CHEMBL1869836
PubChem 26295
ChEBI CHEBI:62527
SureChEMBL 29661187,358425
HMDB HMDB0245967
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