EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NA59FW3PYC
EPA CompTox	DTXSID00196033

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NA59FW3PYC

EPA CompTox

DTXSID00196033


InChI Key	XWSGEVNYFYKXCP-UHFFFAOYSA-N
Smiles	CN(CC(=O)O)CC(=O)O
InChI	InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)

InChI Key

XWSGEVNYFYKXCP-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)

Property Name	Value
Molecular Formula	C5H9N1O4
Molecular Weight	147.05
AlogP	-0.91
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	77.84
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C5H9N1O4

Molecular Weight

147.05

AlogP

-0.91

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

77.84

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	4408-64-4
NORMAN SUSDAT
FDA SRS	NA59FW3PYC
PubChem	20441
ChemSpider	19251.0

Resources

Reference

CAS NUMBER

4408-64-4

NORMAN SUSDAT

FDA SRS

NA59FW3PYC

PubChem

20441

ChemSpider

19251.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

STROMBINE

Structure

Physicochemical Descriptors

Cross References