EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID90947617

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID90947617


InChI Key	BDHFFHBFJUZSBF-UHFFFAOYSA-N
Smiles	C1=CN(OC1=O)CC(C(=O)O)N
InChI	InChI=1S/C6H8N2O4/c7-4(6(10)11)3-8-2-1-5(9)12-8/h1-2,4H,3,7H2,(H,10,11)

InChI Key

BDHFFHBFJUZSBF-UHFFFAOYSA-N

Smiles

C1=CN(OC1=O)CC(C(=O)O)N

InChI

InChI=1S/C6H8N2O4/c7-4(6(10)11)3-8-2-1-5(9)12-8/h1-2,4H,3,7H2,(H,10,11)

Property Name	Value
Molecular Formula	C6H8N2O4
Molecular Weight	172.05
AlogP	-1.15
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	98.46
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C6H8N2O4

Molecular Weight

172.05

AlogP

-1.15

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

98.46

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	24676-28-6
NORMAN SUSDAT
PubChem	179423
ChemSpider	156181.0

Resources

Reference

CAS NUMBER

24676-28-6

NORMAN SUSDAT

PubChem

179423

ChemSpider

156181.0

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...

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Last update: Monday, 3 November 2025

3-(5-OXO-1,2-OXAZOL-2(5H)-YL)ALANINE

Structure

Physicochemical Descriptors

Cross References