EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6CJ16Y4NXU
EPA CompTox	DTXSID60142854

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6CJ16Y4NXU

EPA CompTox

DTXSID60142854


InChI Key	CMSUNVGIWAFNBG-UHFFFAOYSA-N
Smiles	CC(=CC(=C)C)C
InChI	InChI=1S/C7H12/c1-6(2)5-7(3)4/h5H,1H2,2-4H3

InChI Key

CMSUNVGIWAFNBG-UHFFFAOYSA-N

Smiles

CC(=CC(=C)C)C

InChI

InChI=1S/C7H12/c1-6(2)5-7(3)4/h5H,1H2,2-4H3

Property Name	Value
Molecular Formula	C7H12
Molecular Weight	96.09
AlogP	2.53
Number of Rotational Bond	1.0
Heavy Atoms	7.0

Property Name

Value

Molecular Formula

C7H12

Molecular Weight

96.09

AlogP

2.53

Number of Rotational Bond

1.0

Heavy Atoms

7.0

Resources	Reference
CAS NUMBER	1000-86-8
NORMAN SUSDAT
FDA SRS	6CJ16Y4NXU
PubChem	66080
ChemSpider	59470.0

Resources

Reference

CAS NUMBER

1000-86-8

NORMAN SUSDAT

FDA SRS

6CJ16Y4NXU

PubChem

66080

ChemSpider

59470.0

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-DIMETHYLPENTA-1,3-DIENE

Structure

Physicochemical Descriptors

Cross References