Structural Complex
Chemical ID: ERH
IUPAC Name: 3,4-DIMETHYLPHENOL
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: C8 H10 O
Molecular weight: 122.164
Hydrogen Bond Acceptor: 1
Hydrogen Bond Donor: 1
Rotatable Bonds: 3
Heavy Atoms: 9
Systematic name
Program Version Descriptor
OpenEye OEToolkits 1.7.6 3,5-dimethylphenol
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3
InChIKey InChI 1.03 TUAMRELNJMMDMT-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1cc(C)cc(O)c1
SMILES CACTVS 3.385 Cc1cc(C)cc(O)c1
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 Cc1cc(cc(c1)O)C
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cc(c1)O)C
Chemical Database Mapping
Database Reference ID
ChEMBL CHEMBL191740
PubChem 7948
ChEBI CHEBI:38572
SureChEMBL 28714
HMDB HMDB0246064
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