EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8YPT6X9HFW
EPA CompTox	DTXSID00181843

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8YPT6X9HFW

EPA CompTox

DTXSID00181843


InChI Key	FWQULJSKSVBGFN-UHFFFAOYSA-N
Smiles	ClC(=O)c1cc(ccc1)C(Cl)(Cl)Cl
InChI	InChI=1S/C8H4Cl4O/c9-7(13)5-2-1-3-6(4-5)8(10,11)12/h1-4H

InChI Key

FWQULJSKSVBGFN-UHFFFAOYSA-N

Smiles

ClC(=O)c1cc(ccc1)C(Cl)(Cl)Cl

InChI

InChI=1S/C8H4Cl4O/c9-7(13)5-2-1-3-6(4-5)8(10,11)12/h1-4H

Property Name	Value
Molecular Formula	C8H4Cl4O1
Molecular Weight	255.9
AlogP	3.89
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H4Cl4O1

Molecular Weight

255.9

AlogP

3.89

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

17.07

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	27428-84-8
NORMAN SUSDAT
FDA SRS	8YPT6X9HFW
PubChem	3015375
ChemSpider	2283528.0

Resources

Reference

CAS NUMBER

27428-84-8

NORMAN SUSDAT

FDA SRS

8YPT6X9HFW

PubChem

3015375

ChemSpider

2283528.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

3-(TRICHLOROMETHYL)BENZOYL CHLORIDE

Structure

Physicochemical Descriptors

Cross References