EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0065274

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0065274


InChI Key	UKDMYBSNSXIHND-UHFFFAOYSA-N
Smiles	CC(=O)OCCN(CCC#N)c1ccc(cc1)N=Nc1c(cc(cc1)[N+](=O)[O-])C#N
InChI	InChI=1S/C20H18N6O4/c1-15(27)30-12-11-25(10-2-9-21)18-5-3-17(4-6-18)23-24-20-8-7-19(26(28)29)13-16(20)14-22/h3-8,13H,2,10-12H2,1H3

InChI Key

UKDMYBSNSXIHND-UHFFFAOYSA-N

Smiles

CC(=O)OCCN(CCC#N)c1ccc(cc1)N=Nc1c(cc(cc1)[N+](=O)[O-])C#N

InChI

InChI=1S/C20H18N6O4/c1-15(27)30-12-11-25(10-2-9-21)18-5-3-17(4-6-18)23-24-20-8-7-19(26(28)29)13-16(20)14-22/h3-8,13H,2,10-12H2,1H3

Property Name	Value
Molecular Formula	C20H18N6O4
Molecular Weight	406.14
AlogP	4.17
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	9.0
Polar Surface Area	144.98
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C20H18N6O4

Molecular Weight

406.14

AlogP

4.17

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

9.0

Polar Surface Area

144.98

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	12223-39-1
NORMAN SUSDAT
PubChem	82979
ChemSpider	74869.0

Resources

Reference

CAS NUMBER

12223-39-1

NORMAN SUSDAT

PubChem

82979

ChemSpider

74869.0

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

2-((4-((2-CYANO-3-NITROPHENYL)AZO)PHENYL)(2-CYANOETHYL)AMINO)ETHYLACETATE

Structure

Physicochemical Descriptors

Cross References