EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0R0K6674B9
EPA CompTox	DTXSID5051608

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0R0K6674B9

EPA CompTox

DTXSID5051608


InChI Key	WKJXVVFAALGBOH-UHFFFAOYSA-N
Smiles	ClC(Cl)C(=O)c1cc(Cl)c(Cl)cc1Cl
InChI	InChI=1S/C8H3Cl5O/c9-4-2-6(11)5(10)1-3(4)7(14)8(12)13/h1-2,8H

InChI Key

WKJXVVFAALGBOH-UHFFFAOYSA-N

Smiles

ClC(Cl)C(=O)c1cc(Cl)c(Cl)cc1Cl

InChI

InChI=1S/C8H3Cl5O/c9-4-2-6(11)5(10)1-3(4)7(14)8(12)13/h1-2,8H

Property Name	Value
Molecular Formula	C8H3Cl5O1
Molecular Weight	289.86
AlogP	4.63
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H3Cl5O1

Molecular Weight

289.86

AlogP

4.63

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	1203-86-7
NORMAN SUSDAT
FDA SRS	0R0K6674B9
PubChem	14554
ChemSpider	13895.0

Resources

Reference

CAS NUMBER

1203-86-7

NORMAN SUSDAT

FDA SRS

0R0K6674B9

PubChem

14554

ChemSpider

13895.0

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

2,2,2',4',5'-PENTACHLOROACETOPHENONE

Structure

Physicochemical Descriptors

Cross References