EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RSJ7CM9MIK
EPA CompTox	DTXSID20885533

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RSJ7CM9MIK

EPA CompTox

DTXSID20885533


InChI Key	TXVAOITYBBWKMG-UHFFFAOYSA-N
Smiles	CCCC(=O)/C=C/C
InChI	InChI=1S/C7H12O/c1-3-5-7(8)6-4-2/h3,5H,4,6H2,1-2H3/b5-3+

InChI Key

TXVAOITYBBWKMG-UHFFFAOYSA-N

Smiles

CCCC(=O)/C=C/C

InChI

InChI=1S/C7H12O/c1-3-5-7(8)6-4-2/h3,5H,4,6H2,1-2H3/b5-3+

Property Name	Value
Molecular Formula	C7H12O1
Molecular Weight	112.09
AlogP	1.93
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	17.07
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C7H12O1

Molecular Weight

112.09

AlogP

1.93

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

17.07

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	32397-56-1
NORMAN SUSDAT
FDA SRS	RSJ7CM9MIK
PubChem	20756
ChemSpider	4575956.0

Resources

Reference

CAS NUMBER

32397-56-1

NORMAN SUSDAT

FDA SRS

RSJ7CM9MIK

PubChem

20756

ChemSpider

4575956.0

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

Structure

Physicochemical Descriptors

Cross References