EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EE5YRI32X6
EPA CompTox	DTXSID3022116

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EE5YRI32X6

EPA CompTox

DTXSID3022116


InChI Key	DZPCYXCBXGQBRN-UHFFFAOYSA-N
Smiles	CC(=CC=C(C)C)C
InChI	InChI=1S/C8H14/c1-7(2)5-6-8(3)4/h5-6H,1-4H3

InChI Key

DZPCYXCBXGQBRN-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C8H14/c1-7(2)5-6-8(3)4/h5-6H,1-4H3

Property Name	Value
Molecular Formula	C8H14
Molecular Weight	110.11
AlogP	2.92
Number of Rotational Bond	1.0
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C8H14

Molecular Weight

110.11

AlogP

2.92

Number of Rotational Bond

1.0

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	764-13-6
NORMAN SUSDAT
FDA SRS	EE5YRI32X6
PubChem	12992
ChemSpider	12451.0

Resources

Reference

CAS NUMBER

764-13-6

NORMAN SUSDAT

FDA SRS

EE5YRI32X6

PubChem

12992

ChemSpider

12451.0

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

2,5-DIMETHYL-2,4-HEXADIENE

Structure

Physicochemical Descriptors

Cross References