EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6TW78MTV6Q
EPA CompTox	DTXSID60200701

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6TW78MTV6Q

EPA CompTox

DTXSID60200701


InChI Key	OCJYCLPVZHBZRL-UHFFFAOYSA-N
Smiles	OC(=O)c1cc(c(Cl)c(c1Cl)[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C7H2Cl2N2O6/c8-4-2(7(12)13)1-3(10(14)15)5(9)6(4)11(16)17/h1H,(H,12,13)

InChI Key

OCJYCLPVZHBZRL-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C7H2Cl2N2O6/c8-4-2(7(12)13)1-3(10(14)15)5(9)6(4)11(16)17/h1H,(H,12,13)

Property Name	Value
Molecular Formula	C7H2Cl2N2O6
Molecular Weight	279.93
AlogP	2.51
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	123.58
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C7H2Cl2N2O6

Molecular Weight

279.93

AlogP

2.51

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

123.58

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	52729-03-0
NORMAN SUSDAT
FDA SRS	6TW78MTV6Q
PubChem	96497
ChemSpider	87114.0

Resources

Reference

CAS NUMBER

52729-03-0

NORMAN SUSDAT

FDA SRS

6TW78MTV6Q

PubChem

96497

ChemSpider

87114.0

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

2,4-DICHLORO-3,5-DINITROBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References