EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6065977

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6065977


InChI Key	IYJLCWHPPXDSPO-UHFFFAOYSA-N
Smiles	CCCCNC(=O)OCCN(CCC#N)c1ccc(cc1)N=Nc1c(cc(cc1)[N+](=O)[O-])C#N
InChI	InChI=1S/C23H25N7O4/c1-2-3-12-26-23(31)34-15-14-29(13-4-11-24)20-7-5-19(6-8-20)27-28-22-10-9-21(30(32)33)16-18(22)17-25/h5-10,16H,2-4,12-15H2,1H3,(H,26,31)/b28-27+

InChI Key

IYJLCWHPPXDSPO-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C23H25N7O4/c1-2-3-12-26-23(31)34-15-14-29(13-4-11-24)20-7-5-19(6-8-20)27-28-22-10-9-21(30(32)33)16-18(22)17-25/h5-10,16H,2-4,12-15H2,1H3,(H,26,31)/b28-27+

Property Name	Value
Molecular Formula	C23H25N7O4
Molecular Weight	463.2
AlogP	5.33
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	160.5
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C23H25N7O4

Molecular Weight

463.2

AlogP

5.33

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

160.5

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	15958-43-7
NORMAN SUSDAT
PubChem	85205
ChemSpider	76840.0

Resources

Reference

CAS NUMBER

15958-43-7

NORMAN SUSDAT

PubChem

85205

ChemSpider

76840.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-[(2-CYANOETHYL)[4-[(2-CYANO-4-NITROPHENYL)AZO]PHENYL]AMINO]ETHYL BUTYLCARBAMATE

Structure

Physicochemical Descriptors

Cross References