Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 10ZH8R921S
EPA CompTox DTXSID2060206

Structure

InChI Key XCYJPXQACVEIOS-UHFFFAOYSA-N
Smiles CC(C)c1cc(C)ccc1
InChI
InChI=1S/C10H14/c1-8(2)10-6-4-5-9(3)7-10/h4-8H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14
Molecular Weight 134.11
AlogP 3.12
Number of Rotational Bond 1.0
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 535-77-3
NORMAN SUSDAT
FDA SRS 10ZH8R921S
PubChem 10812
ChemSpider 10355.0