EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CPF24B9RJG
EPA CompTox	DTXSID60208580

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CPF24B9RJG

EPA CompTox

DTXSID60208580


InChI Key	FGVHWPSXFYOXKX-UHFFFAOYSA-N
Smiles	ClC(=CC(Cl)(Cl)C=O)Cl
InChI	InChI=1S/C4H2Cl4O/c5-3(6)1-4(7,8)2-9/h1-2H

InChI Key

FGVHWPSXFYOXKX-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C4H2Cl4O/c5-3(6)1-4(7,8)2-9/h1-2H

Property Name	Value
Molecular Formula	C4H2Cl4O1
Molecular Weight	205.89
AlogP	2.68
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C4H2Cl4O1

Molecular Weight

205.89

AlogP

2.68

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	59863-75-1
NORMAN SUSDAT
FDA SRS	CPF24B9RJG
PubChem	108849
ChemSpider	97885.0

Resources

Reference

CAS NUMBER

59863-75-1

NORMAN SUSDAT

FDA SRS

CPF24B9RJG

PubChem

108849

ChemSpider

97885.0

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

2,2,4,4-TETRACHLORO-3-BUTENAL

Structure

Physicochemical Descriptors

Cross References