Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Y4JK74TAJ2
EPA CompTox DTXSID90191315

Structure

InChI Key DPUYDFJBHDYVQM-UHFFFAOYSA-N
Smiles CC(C)CC1CCCC1
InChI
InChI=1S/C9H18/c1-8(2)7-9-5-3-4-6-9/h8-9H,3-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18
Molecular Weight 126.14
AlogP 3.22
Number of Rotational Bond 2.0
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 3788-32-7
NORMAN SUSDAT
FDA SRS Y4JK74TAJ2
PubChem 77414
ChemSpider 69826.0