EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XKV5PX3SLJ
EPA CompTox	DTXSID9061887

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XKV5PX3SLJ

EPA CompTox

DTXSID9061887


InChI Key	VLRGXXKFHVJQOL-UHFFFAOYSA-N
Smiles	CC(=O)C(Cl)C(=O)C
InChI	InChI=1S/C5H7ClO2/c1-3(7)5(6)4(2)8/h5H,1-2H3

InChI Key

VLRGXXKFHVJQOL-UHFFFAOYSA-N

Smiles

CC(=O)C(Cl)C(=O)C

InChI

InChI=1S/C5H7ClO2/c1-3(7)5(6)4(2)8/h5H,1-2H3

Property Name	Value
Molecular Formula	C5H7Cl1O2
Molecular Weight	134.01
AlogP	0.77
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	34.14
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C5H7Cl1O2

Molecular Weight

134.01

AlogP

0.77

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

34.14

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	1694-29-7
NORMAN SUSDAT
FDA SRS	XKV5PX3SLJ
PubChem	74328
ChemSpider	66925.0

Resources

Reference

CAS NUMBER

1694-29-7

NORMAN SUSDAT

FDA SRS

XKV5PX3SLJ

PubChem

74328

ChemSpider

66925.0

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

2,4-PENTANEDIONE, 3-CHLORO-

Structure

Physicochemical Descriptors

Cross References