EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7065702

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7065702


InChI Key	TZGRVPGNUHVFOB-UHFFFAOYSA-N
Smiles	CC(=O)Nc1cc(ccc1N=Nc1c(Br)cc(cc1C#N)[N+](=O)[O-])N(CCO)CCO
InChI	InChI=1S/C19H19BrN6O5/c1-12(29)22-18-10-14(25(4-6-27)5-7-28)2-3-17(18)23-24-19-13(11-21)8-15(26(30)31)9-16(19)20/h2-3,8-10,27-28H,4-7H2,1H3,(H,22,29)/b24-23+

InChI Key

TZGRVPGNUHVFOB-UHFFFAOYSA-N

Smiles

CC(=O)Nc1cc(ccc1N=Nc1c(Br)cc(cc1C#N)[N+](=O)[O-])N(CCO)CCO

InChI

InChI=1S/C19H19BrN6O5/c1-12(29)22-18-10-14(25(4-6-27)5-7-28)2-3-17(18)23-24-19-13(11-21)8-15(26(30)31)9-16(19)20/h2-3,8-10,27-28H,4-7H2,1H3,(H,22,29)/b24-23+

Property Name	Value
Molecular Formula	C19H19Br1N6O5
Molecular Weight	490.06
AlogP	4.04
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	167.94
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C19H19Br1N6O5

Molecular Weight

490.06

AlogP

4.04

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

167.94

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	14071-35-3
NORMAN SUSDAT
PubChem	84186
ChemSpider	75946.0

Resources

Reference

CAS NUMBER

14071-35-3

NORMAN SUSDAT

PubChem

84186

ChemSpider

75946.0

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

ACETAMIDE, N-[5-[BIS(2-HYDROXYETHYL)AMINO]-2-[(2-BROMO-6-CYANO-4-NITROPHENYL)AZO]PHENYL]-

Structure

Physicochemical Descriptors

Cross References