Structural Complex
Chemical ID: A1JFW
IUPAC Name: methoxybenzene
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 O
Molecular weight: 108.138
Hydrogen Bond Acceptor: 1
Hydrogen Bond Donor: 0
Rotatable Bonds: 2
Heavy Atoms: 8
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 methoxybenzene
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
InChIKey InChI 1.06 RDOXTESZEPMUJZ-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 COc1ccccc1
SMILES CACTVS 3.385 COc1ccccc1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 COc1ccccc1
SMILES OpenEye OEToolkits 2.0.7 COc1ccccc1
Chemical Database Mapping
Database Reference ID
ChEMBL CHEMBL278024
PubChem 7519
ChEBI CHEBI:16579
SureChEMBL 1205,1978981
HMDB HMDB0033895
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