EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9072608

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9072608


InChI Key	ARSKJXYLLONUAJ-UHFFFAOYSA-N
Smiles	CCCCN(CCOC(=O)C)c1cc(C)c(cc1)N=Nc1c(cc(cc1C#N)[N+](=O)[O-])C#N
InChI	InChI=1S/C23H24N6O4/c1-4-5-8-28(9-10-33-17(3)30)20-6-7-22(16(2)11-20)26-27-23-18(14-24)12-21(29(31)32)13-19(23)15-25/h6-7,11-13H,4-5,8-10H2,1-3H3

InChI Key

ARSKJXYLLONUAJ-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C23H24N6O4/c1-4-5-8-28(9-10-33-17(3)30)20-6-7-22(16(2)11-20)26-27-23-18(14-24)12-21(29(31)32)13-19(23)15-25/h6-7,11-13H,4-5,8-10H2,1-3H3

Property Name	Value
Molecular Formula	C23H24N6O4
Molecular Weight	448.19
AlogP	5.23
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	10.0
Polar Surface Area	144.98
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C23H24N6O4

Molecular Weight

448.19

AlogP

5.23

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

10.0

Polar Surface Area

144.98

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	72828-64-9
NORMAN SUSDAT
PubChem	166304
ChemSpider	145595.0

Resources

Reference

CAS NUMBER

72828-64-9

NORMAN SUSDAT

PubChem

166304

ChemSpider

145595.0

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

((4-((2,6-DICYANO-4-NITROPHENYL)AZO)-3-METHYLPHENYL)AMINO)HEXYL ACETATE

Structure

Physicochemical Descriptors

Cross References