EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5RXK12D272
EPA CompTox	DTXSID3041372

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5RXK12D272

EPA CompTox

DTXSID3041372


InChI Key	AUAXYMOBWXOEQD-UHFFFAOYSA-N
Smiles	OC(=O)c1cc(Cl)cc(c1Cl)[N+](=O)[O-]
InChI	InChI=1S/C7H3Cl2NO4/c8-3-1-4(7(11)12)6(9)5(2-3)10(13)14/h1-2H,(H,11,12)

InChI Key

AUAXYMOBWXOEQD-UHFFFAOYSA-N

Smiles

OC(=O)c1cc(Cl)cc(c1Cl)[N+](=O)[O-]

InChI

InChI=1S/C7H3Cl2NO4/c8-3-1-4(7(11)12)6(9)5(2-3)10(13)14/h1-2H,(H,11,12)

Property Name	Value
Molecular Formula	C7H3Cl2N1O4
Molecular Weight	234.94
AlogP	2.6
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	80.44
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C7H3Cl2N1O4

Molecular Weight

234.94

AlogP

2.6

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

80.44

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	88-86-8
NORMAN SUSDAT
FDA SRS	5RXK12D272
PubChem	6951
ChemSpider	6685.0

Resources

Reference

CAS NUMBER

88-86-8

NORMAN SUSDAT

FDA SRS

5RXK12D272

PubChem

6951

ChemSpider

6685.0

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

2,5-DICHLORO-3-NITROBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References