EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID3071800

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID3071800


InChI Key	WUAQCCUTLFMZFP-UHFFFAOYSA-N
Smiles	COc1cc(N=Nc2c(Br)cc(cc2[N+](=O)[O-])[N+](=O)[O-])c(NC(=O)C)cc1N(CCC#N)CC=C
InChI	InChI=1S/C21H20BrN7O6/c1-4-7-27(8-5-6-23)18-11-16(24-13(2)30)17(12-20(18)35-3)25-26-21-15(22)9-14(28(31)32)10-19(21)29(33)34/h4,9-12H,1,5,7-8H2,2-3H3,(H,24,30)/b26-25+

InChI Key

WUAQCCUTLFMZFP-UHFFFAOYSA-N

Smiles

COc1cc(N=Nc2c(Br)cc(cc2[N+](=O)[O-])[N+](=O)[O-])c(NC(=O)C)cc1N(CCC#N)CC=C

InChI

InChI=1S/C21H20BrN7O6/c1-4-7-27(8-5-6-23)18-11-16(24-13(2)30)17(12-20(18)35-3)25-26-21-15(22)9-14(28(31)32)10-19(21)29(33)34/h4,9-12H,1,5,7-8H2,2-3H3,(H,24,30)/b26-25+

Property Name	Value
Molecular Formula	C21H20Br1N7O6
Molecular Weight	545.07
AlogP	6.2
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	179.85
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C21H20Br1N7O6

Molecular Weight

545.07

AlogP

6.2

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

179.85

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	68877-63-4
NORMAN SUSDAT
PubChem	50257
ChemSpider	45573.0

Resources

Reference

CAS NUMBER

68877-63-4

NORMAN SUSDAT

PubChem

50257

ChemSpider

45573.0

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

N-[2-[(2-BROMO-4,6-DINITROPHENYL)AZO]-5-[(2-CYANOETHYL)-2-PROPENYLAMINO]-4-METHOXYPHENYL]ACETAMIDE

Structure

Physicochemical Descriptors

Cross References