EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8Y6CJ16C5V
EPA CompTox	DTXSID00176653

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8Y6CJ16C5V

EPA CompTox

DTXSID00176653


InChI Key	LXQPBCHJNIOMQU-UHFFFAOYSA-N
Smiles	CC(C)CC(=C)C
InChI	InChI=1S/C7H14/c1-6(2)5-7(3)4/h7H,1,5H2,2-4H3

InChI Key

LXQPBCHJNIOMQU-UHFFFAOYSA-N

Smiles

CC(C)CC(=C)C

InChI

InChI=1S/C7H14/c1-6(2)5-7(3)4/h7H,1,5H2,2-4H3

Property Name	Value
Molecular Formula	C7H14
Molecular Weight	98.11
AlogP	2.61
Number of Rotational Bond	2.0
Heavy Atoms	7.0

Property Name

Value

Molecular Formula

C7H14

Molecular Weight

98.11

AlogP

2.61

Number of Rotational Bond

2.0

Heavy Atoms

7.0

Resources	Reference
CAS NUMBER	2213-32-3
NORMAN SUSDAT
FDA SRS	8Y6CJ16C5V
PubChem	16657
ChemSpider	15794.0

Resources

Reference

CAS NUMBER

2213-32-3

NORMAN SUSDAT

FDA SRS

8Y6CJ16C5V

PubChem

16657

ChemSpider

15794.0

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

2,4-DIMETHYLPENT-1-ENE

Structure

Physicochemical Descriptors

Cross References