EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7070846

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7070846


InChI Key	MUERWWKQVXXPML-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc(Cl)c(N=Nc2ccc(cc2)N(CCC#N)CCC#N)c(Cl)c1
InChI	InChI=1S/C18H14Cl2N6O2/c19-16-11-15(26(27)28)12-17(20)18(16)24-23-13-3-5-14(6-4-13)25(9-1-7-21)10-2-8-22/h3-6,11-12H,1-2,9-10H2/b24-23+

InChI Key

MUERWWKQVXXPML-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc(Cl)c(N=Nc2ccc(cc2)N(CCC#N)CCC#N)c(Cl)c1

InChI

InChI=1S/C18H14Cl2N6O2/c19-16-11-15(26(27)28)12-17(20)18(16)24-23-13-3-5-14(6-4-13)25(9-1-7-21)10-2-8-22/h3-6,11-12H,1-2,9-10H2/b24-23+

Property Name	Value
Molecular Formula	C18H14Cl2N6O2
Molecular Weight	416.06
AlogP	5.95
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	8.0
Polar Surface Area	118.68
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C18H14Cl2N6O2

Molecular Weight

416.06

AlogP

5.95

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

8.0

Polar Surface Area

118.68

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	67923-43-7
NORMAN SUSDAT
PubChem	106138
ChemSpider	95604.0

Resources

Reference

CAS NUMBER

67923-43-7

NORMAN SUSDAT

PubChem

106138

ChemSpider

95604.0

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

PROPANENITRILE, 3,3'-[[4-[(2,6-DICHLORO-4-NITROPHENYL)AZO]PHENYL]IMINO]BIS-

Structure

Physicochemical Descriptors

Cross References