Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 875Q1L07HK
EPA CompTox DTXSID00191301

Structure

InChI Key RPMWEGXHQSEPPH-UHFFFAOYSA-N
Smiles CCOc1ccc2cc[nH]c2c1
InChI
InChI=1S/C10H11NO/c1-2-12-9-4-3-8-5-6-11-10(8)7-9/h3-7,11H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11N1O1
Molecular Weight 161.08
AlogP 2.57
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 25.02
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 37865-86-4
NORMAN SUSDAT
FDA SRS 875Q1L07HK
PubChem 526769
ChemSpider 459173.0