EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
EPA CompTox	DTXSID50896910

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

EPA CompTox

DTXSID50896910


InChI Key	NEEQFPMRODQIKX-UHFFFAOYSA-N
Smiles	NC(CNC(=O)C(O)=O)C(O)=O
InChI	InChI=1/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)

InChI Key

NEEQFPMRODQIKX-UHFFFAOYSA-N

Smiles

NC(CNC(=O)C(O)=O)C(O)=O

InChI

InChI=1/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)

Property Name	Value
Molecular Formula	C5H8N2O5
Molecular Weight	176.04
AlogP	-2.4
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	129.72
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C5H8N2O5

Molecular Weight

176.04

AlogP

-2.4

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

129.72

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	7554-90-7
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

7554-90-7

NORMAN SUSDAT

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

OXALYLDIAMINOPROPIONIC ACID

Structure

Physicochemical Descriptors

Cross References