EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SLH4W9KK5C
EPA CompTox	DTXSID80213151

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SLH4W9KK5C

EPA CompTox

DTXSID80213151


InChI Key	SQAQTWYUQXFOMH-UHFFFAOYSA-N
Smiles	Clc1cc(Cl)c2[nH]c3c4C(=O)c5ccccc5C(=O)c4c(Cl)cc3c(=O)c2c1
InChI	InChI=1S/C21H8Cl3NO3/c22-8-5-11-17(14(24)6-8)25-18-12(19(11)26)7-13(23)15-16(18)21(28)10-4-2-1-3-9(10)20(15)27/h1-7H,(H,25,26)

InChI Key

SQAQTWYUQXFOMH-UHFFFAOYSA-N

Smiles

Clc1cc(Cl)c2[nH]c3c4C(=O)c5ccccc5C(=O)c4c(Cl)cc3c(=O)c2c1

InChI

InChI=1S/C21H8Cl3NO3/c22-8-5-11-17(14(24)6-8)25-18-12(19(11)26)7-13(23)15-16(18)21(28)10-4-2-1-3-9(10)20(15)27/h1-7H,(H,25,26)

Property Name	Value
Molecular Formula	C21H8Cl3N1O3
Molecular Weight	426.96
AlogP	5.42
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	67.0
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H8Cl3N1O3

Molecular Weight

426.96

AlogP

5.42

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

67.0

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	6373-31-5
NORMAN SUSDAT
FDA SRS	SLH4W9KK5C
PubChem	80763
ChemSpider	72917.0

Resources

Reference

CAS NUMBER

6373-31-5

NORMAN SUSDAT

FDA SRS

SLH4W9KK5C

PubChem

80763

ChemSpider

72917.0

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

VAT VIOLET 14

Structure

Physicochemical Descriptors

Cross References