EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B0E341RA20
EPA CompTox	DTXSID3041405

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B0E341RA20

EPA CompTox

DTXSID3041405


InChI Key	GFGSZUNNBQXGMK-UHFFFAOYSA-N
Smiles	NC(=O)c1c(Cl)cc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C7H5ClN2O3/c8-6-3-4(10(12)13)1-2-5(6)7(9)11/h1-3H,(H2,9,11)

InChI Key

GFGSZUNNBQXGMK-UHFFFAOYSA-N

Smiles

NC(=O)c1c(Cl)cc(cc1)[N+](=O)[O-]

InChI

InChI=1S/C7H5ClN2O3/c8-6-3-4(10(12)13)1-2-5(6)7(9)11/h1-3H,(H2,9,11)

Property Name	Value
Molecular Formula	C7H5Cl1N2O3
Molecular Weight	200.0
AlogP	2.13
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	87.22
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H5Cl1N2O3

Molecular Weight

200.0

AlogP

2.13

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

87.22

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	3011-89-0
NORMAN SUSDAT
FDA SRS	B0E341RA20
PubChem	2075
ChemSpider	1991.0

Resources

Reference

CAS NUMBER

3011-89-0

NORMAN SUSDAT

FDA SRS

B0E341RA20

PubChem

2075

ChemSpider

1991.0

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

2-CHLORO-4-NITROBENZAMIDE

Structure

Physicochemical Descriptors

Cross References