Structural Complex
Chemical ID: A1FAW
IUPAC Name: 2-(2-methylphenyl)ethanol
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: C9 H12 O
Molecular weight: 136.191
Hydrogen Bond Acceptor: 1
Hydrogen Bond Donor: 1
Rotatable Bonds: 4
Heavy Atoms: 10
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 2-(2-methylphenyl)ethanol
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C9H12O/c1-8-4-2-3-5-9(8)6-7-10/h2-5,10H,6-7H2,1H3
InChIKey InChI 1.06 RUGISKODRCWQNE-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1ccccc1CCO
SMILES CACTVS 3.385 Cc1ccccc1CCO
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1ccccc1CCO
SMILES OpenEye OEToolkits 2.0.7 Cc1ccccc1CCO
Chemical Database Mapping
Database Reference ID
PubChem 88267
ZINC ZINC000001602329
SureChEMBL SCHEMBL42669
Feedback Form
Name
Email
Institute
Feedback