EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5TGX4QZ67H
EPA CompTox	DTXSID90159233

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5TGX4QZ67H

EPA CompTox

DTXSID90159233


InChI Key	VAIFYHGFLAPCON-UHFFFAOYSA-N
Smiles	CC(=O)CCCC(=O)C
InChI	InChI=1S/C7H12O2/c1-6(8)4-3-5-7(2)9/h3-5H2,1-2H3

InChI Key

VAIFYHGFLAPCON-UHFFFAOYSA-N

Smiles

CC(=O)CCCC(=O)C

InChI

InChI=1S/C7H12O2/c1-6(8)4-3-5-7(2)9/h3-5H2,1-2H3

Property Name	Value
Molecular Formula	C7H12O2
Molecular Weight	128.08
AlogP	1.33
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	34.14
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C7H12O2

Molecular Weight

128.08

AlogP

1.33

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

34.14

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	13505-34-5
NORMAN SUSDAT
FDA SRS	5TGX4QZ67H
PubChem	100532
ChemSpider	90831.0

Resources

Reference

CAS NUMBER

13505-34-5

NORMAN SUSDAT

FDA SRS

5TGX4QZ67H

PubChem

100532

ChemSpider

90831.0

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

2,6-HEPTANEDIONE

Structure

Physicochemical Descriptors

Cross References