EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HH2SGW7W9G
EPA CompTox	DTXSID0064252

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HH2SGW7W9G

EPA CompTox

DTXSID0064252


InChI Key	JBYMSNCIQHSWOD-UHFFFAOYSA-N
Smiles	CC(=O)Nc1c(O)c(N)cc(c1)[N+](=O)[O-]
InChI	InChI=1S/C8H9N3O4/c1-4(12)10-7-3-5(11(14)15)2-6(9)8(7)13/h2-3,13H,9H2,1H3,(H,10,12)

InChI Key

JBYMSNCIQHSWOD-UHFFFAOYSA-N

Smiles

CC(=O)Nc1c(O)c(N)cc(c1)[N+](=O)[O-]

InChI

InChI=1S/C8H9N3O4/c1-4(12)10-7-3-5(11(14)15)2-6(9)8(7)13/h2-3,13H,9H2,1H3,(H,10,12)

Property Name	Value
Molecular Formula	C8H9N3O4
Molecular Weight	211.06
AlogP	1.49
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	121.98
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C8H9N3O4

Molecular Weight

211.06

AlogP

1.49

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

121.98

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	6358-63-0
NORMAN SUSDAT
FDA SRS	HH2SGW7W9G
PubChem	5483351
ChemSpider	4588167.0

Resources

Reference

CAS NUMBER

6358-63-0

NORMAN SUSDAT

FDA SRS

HH2SGW7W9G

PubChem

5483351

ChemSpider

4588167.0

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-(3-AMINO-2-HYDROXY-5-NITROPHENYL)-

Structure

Physicochemical Descriptors

Cross References