EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	588OS7953P
EPA CompTox	DTXSID5065697

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

588OS7953P

EPA CompTox

DTXSID5065697


InChI Key	NSSBKMKRTGHAAN-UHFFFAOYSA-N
Smiles	CC(=C)CC(C)(C)CC(C)(C)C
InChI	InChI=1S/C12H24/c1-10(2)8-12(6,7)9-11(3,4)5/h1,8-9H2,2-7H3

InChI Key

NSSBKMKRTGHAAN-UHFFFAOYSA-N

Smiles

CC(=C)CC(C)(C)CC(C)(C)C

InChI

InChI=1S/C12H24/c1-10(2)8-12(6,7)9-11(3,4)5/h1,8-9H2,2-7H3

Property Name	Value
Molecular Formula	C12H24
Molecular Weight	168.19
AlogP	4.42
Number of Rotational Bond	3.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C12H24

Molecular Weight

168.19

AlogP

4.42

Number of Rotational Bond

3.0

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	14031-86-8
NORMAN SUSDAT
FDA SRS	588OS7953P
PubChem	84164
ChemSpider	75927.0

Resources

Reference

CAS NUMBER

14031-86-8

NORMAN SUSDAT

FDA SRS

588OS7953P

PubChem

84164

ChemSpider

75927.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1-HEPTENE, 2,4,4,6,6-PENTAMETHYL-

Structure

Physicochemical Descriptors

Cross References