EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0071043

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0071043


InChI Key	DRFGZSNORGHVNW-UHFFFAOYSA-N
Smiles	COc1cc(N=Nc2c(Br)cc(cc2[N+](=O)[O-])[N+](=O)[O-])c(NC(=O)C)cc1N(C)CCC#N
InChI	InChI=1S/C19H18BrN7O6/c1-11(28)22-14-9-16(25(2)6-4-5-21)18(33-3)10-15(14)23-24-19-13(20)7-12(26(29)30)8-17(19)27(31)32/h7-10H,4,6H2,1-3H3,(H,22,28)/b24-23+

InChI Key

DRFGZSNORGHVNW-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C19H18BrN7O6/c1-11(28)22-14-9-16(25(2)6-4-5-21)18(33-3)10-15(14)23-24-19-13(20)7-12(26(29)30)8-17(19)27(31)32/h7-10H,4,6H2,1-3H3,(H,22,28)/b24-23+

Property Name	Value
Molecular Formula	C19H18Br1N7O6
Molecular Weight	519.05
AlogP	5.65
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	179.85
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C19H18Br1N7O6

Molecular Weight

519.05

AlogP

5.65

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

179.85

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	68052-46-0
NORMAN SUSDAT
PubChem	106484
ChemSpider	95869.0

Resources

Reference

CAS NUMBER

68052-46-0

NORMAN SUSDAT

PubChem

106484

ChemSpider

95869.0

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-[2-[(2-BROMO-4,6-DINITROPHENYL)AZO]-5-[(2-CYANOETHYL)METHYLAMINO]-4-METHOXYPHENYL]-

Structure

Physicochemical Descriptors

Cross References