EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	IRC08HI7YX
EPA CompTox	DTXSID9074309

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

IRC08HI7YX

EPA CompTox

DTXSID9074309


InChI Key	HJMPSKKJHVWPBK-UHFFFAOYSA-N
Smiles	CN(CC(O)=O)N=O
InChI	InChI=1S/C3H6N2O3/c1-5(4-8)2-3(6)7/h2H2,1H3,(H,6,7)

InChI Key

HJMPSKKJHVWPBK-UHFFFAOYSA-N

Smiles

CN(CC(O)=O)N=O

InChI

InChI=1S/C3H6N2O3/c1-5(4-8)2-3(6)7/h2H2,1H3,(H,6,7)

Property Name	Value
Molecular Formula	C3H6N2O3
Molecular Weight	118.04
AlogP	-0.32
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	69.97
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C3H6N2O3

Molecular Weight

118.04

AlogP

-0.32

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

69.97

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	13256-22-9
NORMAN SUSDAT
FDA SRS	IRC08HI7YX
PubChem	25811
ChemSpider	24047.0

Resources

Reference

CAS NUMBER

13256-22-9

NORMAN SUSDAT

FDA SRS

IRC08HI7YX

PubChem

25811

ChemSpider

24047.0

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

GLYCINE, N-METHYL-N-NITROSO-

Structure

Physicochemical Descriptors

Cross References