EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9071842

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9071842


InChI Key	SDWYUIVXOJWKKA-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1c(Cl)nc(nc1Cl)c1ccccc1
InChI	InChI=1S/C10H5Cl2N3O2/c11-8-7(15(16)17)9(12)14-10(13-8)6-4-2-1-3-5-6/h1-5H

InChI Key

SDWYUIVXOJWKKA-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1c(Cl)nc(nc1Cl)c1ccccc1

InChI

InChI=1S/C10H5Cl2N3O2/c11-8-7(15(16)17)9(12)14-10(13-8)6-4-2-1-3-5-6/h1-5H

Property Name	Value
Molecular Formula	C10H5Cl2N3O2
Molecular Weight	268.98
AlogP	3.36
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	68.92
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C10H5Cl2N3O2

Molecular Weight

268.98

AlogP

3.36

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

68.92

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	68921-91-5
NORMAN SUSDAT
PubChem	100644
ChemSpider	71493.0

Resources

Reference

CAS NUMBER

68921-91-5

NORMAN SUSDAT

PubChem

100644

ChemSpider

71493.0

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...

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Last update: Monday, 3 November 2025

PYRIMIDINE, 4,6-DICHLORO-5-NITRO-2-PHENYL-

Structure

Physicochemical Descriptors

Cross References