EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O7437X49DW
EPA CompTox	DTXSID1021160

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O7437X49DW

EPA CompTox

DTXSID1021160


InChI Key	NQQVFXUMIDALNH-UHFFFAOYSA-N
Smiles	Nc1c(Cl)c(Cl)nc(C(O)=O)c1Cl
InChI	InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)

InChI Key

NQQVFXUMIDALNH-UHFFFAOYSA-N

Smiles

Nc1c(Cl)c(Cl)nc(C(O)=O)c1Cl

InChI

InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)

Property Name	Value
Molecular Formula	C6H3Cl3N2O2
Molecular Weight	239.93
AlogP	2.32
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	76.21
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C6H3Cl3N2O2

Molecular Weight

239.93

AlogP

2.32

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

76.21

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	1918-02-1
NORMAN SUSDAT
FDA SRS	O7437X49DW
PubChem	15965
ChemSpider	15170.0

Resources

Reference

CAS NUMBER

1918-02-1

NORMAN SUSDAT

FDA SRS

O7437X49DW

PubChem

15965

ChemSpider

15170.0

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

PICLORAM

Structure

Physicochemical Descriptors

Cross References