EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z73G3VSQ38
EPA CompTox	DTXSID80163889

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z73G3VSQ38

EPA CompTox

DTXSID80163889


InChI Key	LNIAVCRNJMPGGT-UHFFFAOYSA-N
Smiles	ClC(=O)c1ccc(cc1)C(Cl)(Cl)Cl
InChI	InChI=1S/C8H4Cl4O/c9-7(13)5-1-3-6(4-2-5)8(10,11)12/h1-4H

InChI Key

LNIAVCRNJMPGGT-UHFFFAOYSA-N

Smiles

ClC(=O)c1ccc(cc1)C(Cl)(Cl)Cl

InChI

InChI=1S/C8H4Cl4O/c9-7(13)5-1-3-6(4-2-5)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	14815-86-2
NORMAN SUSDAT
FDA SRS	Z73G3VSQ38
PubChem	84660
ChemSpider	76373.0

Resources

Reference

CAS NUMBER

14815-86-2

NORMAN SUSDAT

FDA SRS

Z73G3VSQ38

PubChem

84660

ChemSpider

76373.0

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

4-(TRICHLOROMETHYL)BENZOYL CHLORIDE

Structure

Physicochemical Descriptors

Cross References