EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GCP74VHZ36
EPA CompTox	DTXSID1061603

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GCP74VHZ36

EPA CompTox

DTXSID1061603


InChI Key	ASVJEKOYAPBKKG-UHFFFAOYSA-N
Smiles	Clc1cc(Cl)c(N=O)c(Cl)c1
InChI	InChI=1S/C6H2Cl3NO/c7-3-1-4(8)6(10-11)5(9)2-3/h1-2H

InChI Key

ASVJEKOYAPBKKG-UHFFFAOYSA-N

Smiles

Clc1cc(Cl)c(N=O)c(Cl)c1

InChI

InChI=1S/C6H2Cl3NO/c7-3-1-4(8)6(10-11)5(9)2-3/h1-2H

Property Name	Value
Molecular Formula	C6H2Cl3N1O1
Molecular Weight	208.92
AlogP	4.04
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	29.43
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C6H2Cl3N1O1

Molecular Weight

208.92

AlogP

4.04

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

29.43

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	1196-13-0
NORMAN SUSDAT
FDA SRS	GCP74VHZ36
PubChem	70959
ChemSpider	64121.0

Resources

Reference

CAS NUMBER

1196-13-0

NORMAN SUSDAT

FDA SRS

GCP74VHZ36

PubChem

70959

ChemSpider

64121.0

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

1,3,5-TRICHLORO-2-NITROSOBENZENE

Structure

Physicochemical Descriptors

Cross References