EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60477517

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60477517


InChI Key	NUFLFFYSKACCKN-UHFFFAOYSA-N
Smiles	Oc1cc(c(Cl)cc1NC(=O)c1ccc(Cl)c(Cl)c1)[N+]([O-])=O
InChI	InChI=1S/C13H7Cl3N2O4/c14-7-2-1-6(3-8(7)15)13(20)17-10-4-9(16)11(18(21)22)5-12(10)19/h1-5,19H,(H,17,20)

InChI Key

NUFLFFYSKACCKN-UHFFFAOYSA-N

Smiles

Oc1cc(c(Cl)cc1NC(=O)c1ccc(Cl)c(Cl)c1)[N+]([O-])=O

InChI

InChI=1S/C13H7Cl3N2O4/c14-7-2-1-6(3-8(7)15)13(20)17-10-4-9(16)11(18(21)22)5-12(10)19/h1-5,19H,(H,17,20)

Property Name	Value
Molecular Formula	C13H7Cl3N2O4
Molecular Weight	359.95
AlogP	4.9
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	95.96
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C13H7Cl3N2O4

Molecular Weight

359.95

AlogP

4.9

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

95.96

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	95709-83-4
NORMAN SUSDAT
PubChem	12097765
ChemSpider	11620076.0

Resources

Reference

CAS NUMBER

95709-83-4

NORMAN SUSDAT

PubChem

12097765

ChemSpider

11620076.0

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

BENZAMIDE, 3,4-DICHLORO-N-(5-CHLORO-2-HYDROXY-4-NITROPHENYL)-

Structure

Physicochemical Descriptors

Cross References