EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8K2S58736F
EPA CompTox	DTXSID401017670

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8K2S58736F

EPA CompTox

DTXSID401017670


InChI Key	ARJWAURHQDJJAC-GQCTYLIASA-N
Smiles	CCC(C)C(=O)C=CC
InChI	InChI=1S/C8H14O/c1-4-6-8(9)7(3)5-2/h4,6-7H,5H2,1-3H3/b6-4+

InChI Key

ARJWAURHQDJJAC-GQCTYLIASA-N

Smiles

CCC(C)C(=O)C=CC

InChI

InChI=1S/C8H14O/c1-4-6-8(9)7(3)5-2/h4,6-7H,5H2,1-3H3/b6-4+

Property Name	Value
Molecular Formula	C8H14O1
Molecular Weight	126.1
AlogP	2.18
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	17.07
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C8H14O1

Molecular Weight

126.1

AlogP

2.18

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

17.07

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	102322-83-8
NORMAN SUSDAT
FDA SRS	8K2S58736F
PubChem	5362588
ChemSpider	4515100.0

Resources

Reference

CAS NUMBER

102322-83-8

NORMAN SUSDAT

FDA SRS

8K2S58736F

PubChem

5362588

ChemSpider

4515100.0

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-HEPTEN-4-ONE, 5-METHYL-

Structure

Physicochemical Descriptors

Cross References