EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	56C43WA7V2
EPA CompTox	DTXSID5064465

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

56C43WA7V2

EPA CompTox

DTXSID5064465


InChI Key	KEJPWCIDZLVYDJ-UHFFFAOYSA-N
Smiles	CC=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C
InChI	InChI=1S/C16H24O/c1-8-11-9-12(15(2,3)4)14(17)13(10-11)16(5,6)7/h8-10H,1-7H3

InChI Key

KEJPWCIDZLVYDJ-UHFFFAOYSA-N

Smiles

CC=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C

InChI

InChI=1S/C16H24O/c1-8-11-9-12(15(2,3)4)14(17)13(10-11)16(5,6)7/h8-10H,1-7H3

Property Name	Value
Molecular Formula	C16H24O1
Molecular Weight	232.18
AlogP	4.46
Hydrogen Bond Acceptor	1.0
Polar Surface Area	17.07
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C16H24O1

Molecular Weight

232.18

AlogP

4.46

Hydrogen Bond Acceptor

1.0

Polar Surface Area

17.07

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	6738-27-8
NORMAN SUSDAT
FDA SRS	56C43WA7V2
PubChem	95039
ChemSpider	85757.0

Resources

Reference

CAS NUMBER

6738-27-8

NORMAN SUSDAT

FDA SRS

56C43WA7V2

PubChem

95039

ChemSpider

85757.0

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-CYCLOHEXADIEN-1-ONE, 2,6-BIS(1,1-DIMETHYLETHYL)-4-ETHYLIDENE-

Structure

Physicochemical Descriptors

Cross References