EcoDrugPlus


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

Keyword(s):

Natural Toxins

Molecule Category

Free-form


InChI Key	NBBBAGCVWNMFPG-YFKPBYRVSA-N
Smiles	C1=CN(OC1=O)CC[C@@H](C(=O)O)N
InChI	InChI=1S/C7H10N2O4/c8-5(7(11)12)1-3-9-4-2-6(10)13-9/h2,4-5H,1,3,8H2,(H,11,12)/t5-/m0/s1

InChI Key

NBBBAGCVWNMFPG-YFKPBYRVSA-N

Smiles

C1=CN(OC1=O)CC[C@@H](C(=O)O)N

InChI

InChI=1S/C7H10N2O4/c8-5(7(11)12)1-3-9-4-2-6(10)13-9/h2,4-5H,1,3,8H2,(H,11,12)/t5-/m0/s1

Property Name	Value
Molecular Formula	C7H10N2O4
Molecular Weight	186.06
AlogP	-0.76
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	98.46
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H10N2O4

Molecular Weight

186.06

AlogP

-0.76

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

98.46

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	59476-62-9
NORMAN SUSDAT
PubChem	102462607
ChemSpider	58828687.0

Resources

Reference

CAS NUMBER

59476-62-9

NORMAN SUSDAT

PubChem

102462607

ChemSpider

58828687.0

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-3-ISOXAZOLINE-2-YLMETHYL)-L-ALANINE

Structure

Physicochemical Descriptors

Cross References