Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 12UC21C7SN
EPA CompTox DTXSID3061477

Structure

InChI Key LBNXAWYDQUGHGX-UHFFFAOYSA-N
Smiles CCCCCCCc1ccccc1
InChI
InChI=1S/C13H20/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-5,7,10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H20
Molecular Weight 176.16
AlogP 4.2
Number of Rotational Bond 6.0
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 1078-71-3
NORMAN SUSDAT
FDA SRS 12UC21C7SN
PubChem 14115
ChemSpider 13492.0