EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1065976

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1065976


InChI Key	TYSBKZZQBVAKMC-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccc(cc1)N=Nc1ccc(cc1)N(CCOC(=O)Nc1ccccc1)CCC#N
InChI	InChI=1S/C24H22N6O4/c25-15-4-16-29(17-18-34-24(31)26-19-5-2-1-3-6-19)22-11-7-20(8-12-22)27-28-21-9-13-23(14-10-21)30(32)33/h1-3,5-14H,4,16-18H2,(H,26,31)/b28-27+

InChI Key

TYSBKZZQBVAKMC-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1ccc(cc1)N=Nc1ccc(cc1)N(CCOC(=O)Nc1ccccc1)CCC#N

InChI

InChI=1S/C24H22N6O4/c25-15-4-16-29(17-18-34-24(31)26-19-5-2-1-3-6-19)22-11-7-20(8-12-22)27-28-21-9-13-23(14-10-21)30(32)33/h1-3,5-14H,4,16-18H2,(H,26,31)/b28-27+

Property Name	Value
Molecular Formula	C24H22N6O4
Molecular Weight	458.17
AlogP	5.99
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	136.71
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C24H22N6O4

Molecular Weight

458.17

AlogP

5.99

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

136.71

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	15958-27-7
NORMAN SUSDAT
PubChem	85204
ChemSpider	76839.0

Resources

Reference

CAS NUMBER

15958-27-7

NORMAN SUSDAT

PubChem

85204

ChemSpider

76839.0

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-[[4-[(4-NITROPHENYL)AZO]PHENYL][2-[[(PHENYLAMINO)CARBONYL]OXY]ETHYL]AMINO]-

Structure

Physicochemical Descriptors

Cross References