EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6074885

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6074885


InChI Key	HCOYTIPJLYJCDR-UHFFFAOYSA-N
Smiles	CCN(CC)c1cc(C)c(cc1)N=Nc1c(cc(cc1C#N)[N+](=O)[O-])C#N
InChI	InChI=1S/C19H18N6O2/c1-4-24(5-2)16-6-7-18(13(3)8-16)22-23-19-14(11-20)9-17(25(26)27)10-15(19)12-21/h6-10H,4-5H2,1-3H3/b23-22+

InChI Key

HCOYTIPJLYJCDR-UHFFFAOYSA-N

Smiles

CCN(CC)c1cc(C)c(cc1)N=Nc1c(cc(cc1C#N)[N+](=O)[O-])C#N

InChI

InChI=1S/C19H18N6O2/c1-4-24(5-2)16-6-7-18(13(3)8-16)22-23-19-14(11-20)9-17(25(26)27)10-15(19)12-21/h6-10H,4-5H2,1-3H3/b23-22+

Property Name	Value
Molecular Formula	C19H18N6O2
Molecular Weight	362.15
AlogP	4.91
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	6.0
Polar Surface Area	118.68
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C19H18N6O2

Molecular Weight

362.15

AlogP

4.91

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

6.0

Polar Surface Area

118.68

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	84870-65-5
NORMAN SUSDAT
PubChem	3020191
ChemSpider	2287155.0

Resources

Reference

CAS NUMBER

84870-65-5

NORMAN SUSDAT

PubChem

3020191

ChemSpider

2287155.0

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

1,3-BENZENEDICARBONITRILE, 2-[[4-(DIETHYLAMINO)-2-METHYLPHENYL]AZO]-5-NITRO-

Structure

Physicochemical Descriptors

Cross References