EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6066602

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6066602


InChI Key	MJSFZNFCRPQTTB-UHFFFAOYSA-N
Smiles	OCCN(CCC#N)c1ccc(cc1)N=Nc1c(Br)cc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C17H16BrN5O3/c18-16-12-15(23(25)26)6-7-17(16)21-20-13-2-4-14(5-3-13)22(10-11-24)9-1-8-19/h2-7,12,24H,1,9-11H2/b21-20+

InChI Key

MJSFZNFCRPQTTB-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C17H16BrN5O3/c18-16-12-15(23(25)26)6-7-17(16)21-20-13-2-4-14(5-3-13)22(10-11-24)9-1-8-19/h2-7,12,24H,1,9-11H2/b21-20+

Property Name	Value
Molecular Formula	C17H16Br1N5O3
Molecular Weight	417.04
AlogP	4.49
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	115.12
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C17H16Br1N5O3

Molecular Weight

417.04

AlogP

4.49

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

115.12

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	20371-10-2
NORMAN SUSDAT
PubChem	88514
ChemSpider	79865.0

Resources

Reference

CAS NUMBER

20371-10-2

NORMAN SUSDAT

PubChem

88514

ChemSpider

79865.0

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-[(2-BROMO-4-NITROPHENYL)AZO]PHENYL](2-HYDROXYETHYL)AMINO]-

Structure

Physicochemical Descriptors

Cross References