EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8070043

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8070043


InChI Key	ZAHBEAVYBXUUQZ-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc(Br)c(cc1)N=Nc1ccc(cc1)N(CCC#N)CCc1ccccc1
InChI	InChI=1S/C23H20BrN5O2/c24-22-17-21(29(30)31)11-12-23(22)27-26-19-7-9-20(10-8-19)28(15-4-14-25)16-13-18-5-2-1-3-6-18/h1-3,5-12,17H,4,13,15-16H2

InChI Key

ZAHBEAVYBXUUQZ-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc(Br)c(cc1)N=Nc1ccc(cc1)N(CCC#N)CCc1ccccc1

InChI

InChI=1S/C23H20BrN5O2/c24-22-17-21(29(30)31)11-12-23(22)27-26-19-7-9-20(10-8-19)28(15-4-14-25)16-13-18-5-2-1-3-6-18/h1-3,5-12,17H,4,13,15-16H2

Property Name	Value
Molecular Formula	C23H20Br1N5O2
Molecular Weight	477.08
AlogP	6.74
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	9.0
Polar Surface Area	94.89
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C23H20Br1N5O2

Molecular Weight

477.08

AlogP

6.74

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

9.0

Polar Surface Area

94.89

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	64071-85-8
NORMAN SUSDAT
PubChem	116534
ChemSpider	104185.0

Resources

Reference

CAS NUMBER

64071-85-8

NORMAN SUSDAT

PubChem

116534

ChemSpider

104185.0

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

PROPANENITRILE, 3-[[4-[(2-BROMO-4-NITROPHENYL)AZO]PHENYL](2-PHENYLETHYL)AMINO]-

Structure

Physicochemical Descriptors

Cross References