Structural Complex
Chemical ID: 4KS
IUPAC Name: 4-methoxyphenol
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccccc1
InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C7 H8 O2
Molecular weight: 124.137
Hydrogen Bond Acceptor: 2
Hydrogen Bond Donor: 1
Rotatable Bonds: 3
Heavy Atoms: 9
Systematic name
Program Version Descriptor
ACDLabs 12.01 4-methoxyphenol
OpenEye OEToolkits 1.9.2 4-methoxyphenol
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 c1(O)ccc(cc1)OC
InChI InChI 1.03 InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3
InChIKey InChI 1.03 NWVVVBRKAWDGAB-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 COc1ccc(O)cc1
SMILES CACTVS 3.385 COc1ccc(O)cc1
SMILES_CANONICAL OpenEye OEToolkits 1.9.2 COc1ccc(cc1)O
SMILES OpenEye OEToolkits 1.9.2 COc1ccc(cc1)O
Chemical Database Mapping
Database Reference ID
DrugBank DB09516
ChEMBL CHEMBL544
PubChem 9015
ChEBI CHEBI:69441
SureChEMBL 21009
HMDB HMDB0029696
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