EcoDrugPlus


Molecule Category	Free-form
UNII	5RXK12D272
EPA CompTox	DTXSID3041372
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Molecule Category

Free-form

UNII

EPA CompTox

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


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	C7H3Cl2NO4
Molecular Weight	236.01
AlogP	2.68
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	83.12
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C7H3Cl2NO4

Molecular Weight

236.01

AlogP

2.68

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

83.12

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	88-86-8
ChEMBL	CHEMBL2260701
FDA SRS	5RXK12D272
PubChem	6951
SureChEMBL	SCHEMBL1494608

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

SureChEMBL

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

2,5-DICHLORO-3-NITROBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References