EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	03J0H273KZ
EPA CompTox	DTXSID501028846

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

03J0H273KZ

EPA CompTox

DTXSID501028846


InChI Key	YCWQAMGASJSUIP-YFKPBYRVSA-N
Smiles	C(CC(=O)C=[N+]=[N-])[C@@H](C(=O)O)N
InChI	InChI=1S/C6H9N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h3,5H,1-2,7H2,(H,11,12)/t5-/m0/s1

InChI Key

YCWQAMGASJSUIP-YFKPBYRVSA-N

Smiles

C(CC(=O)C=[N+]=[N-])[C@@H](C(=O)O)N

InChI

InChI=1S/C6H9N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h3,5H,1-2,7H2,(H,11,12)/t5-/m0/s1

Property Name	Value
Molecular Formula	C6H9N3O3
Molecular Weight	171.06
AlogP	-0.95
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	116.79
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C6H9N3O3

Molecular Weight

171.06

AlogP

-0.95

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

116.79

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	157-03-9
NORMAN SUSDAT
FDA SRS	03J0H273KZ
ChemSpider	16735775.0

Resources

Reference

CAS NUMBER

157-03-9

NORMAN SUSDAT

FDA SRS

03J0H273KZ

ChemSpider

16735775.0

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

6-DIAZO-5-OXO-L-NORLEUCINE

Structure

Physicochemical Descriptors

Cross References