EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1067388

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1067388


InChI Key	UYRHHMBFMQRBGX-UHFFFAOYSA-N
Smiles	CC(=O)Nc1c(ccc(c1)N(CCOC(=O)C)CCC#N)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C21H21ClN6O5/c1-14(29)24-21-13-16(27(9-3-8-23)10-11-33-15(2)30)4-7-20(21)26-25-19-6-5-17(28(31)32)12-18(19)22/h4-7,12-13H,3,9-11H2,1-2H3,(H,24,29)/b26-25+

InChI Key

UYRHHMBFMQRBGX-UHFFFAOYSA-N

Smiles

CC(=O)Nc1c(ccc(c1)N(CCOC(=O)C)CCC#N)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]

InChI

InChI=1S/C21H21ClN6O5/c1-14(29)24-21-13-16(27(9-3-8-23)10-11-33-15(2)30)4-7-20(21)26-25-19-6-5-17(28(31)32)12-18(19)22/h4-7,12-13H,3,9-11H2,1-2H3,(H,24,29)/b26-25+

Property Name	Value
Molecular Formula	C21H21Cl1N6O5
Molecular Weight	472.13
AlogP	5.55
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	153.78
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C21H21Cl1N6O5

Molecular Weight

472.13

AlogP

5.55

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

153.78

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	28462-17-1
NORMAN SUSDAT
PubChem	119963
ChemSpider	107100.0

Resources

Reference

CAS NUMBER

28462-17-1

NORMAN SUSDAT

PubChem

119963

ChemSpider

107100.0

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-[[2-(ACETYLOXY)ETHYL](2-CYANOETHYL)AMINO]-2-[(2-CHLORO-4-NITROPHENYL)AZO]PHENYL]-

Structure

Physicochemical Descriptors

Cross References