EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	8OC22C1B99
EPA CompTox	DTXSID20896927

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

8OC22C1B99

EPA CompTox

DTXSID20896927


InChI Key	ASNFTDCKZKHJSW-REOHCLBHSA-N
Smiles	N[C@@H](Cn1oc(=O)[nH]c1=O)C(=O)O
InChI	InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1

InChI Key

ASNFTDCKZKHJSW-REOHCLBHSA-N

Smiles

N[C@@H](Cn1oc(=O)[nH]c1=O)C(=O)O

InChI

InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1

Property Name	Value
Molecular Formula	C5H7N3O5
Molecular Weight	189.04
AlogP	-2.05
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	131.58
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C5H7N3O5

Molecular Weight

189.04

AlogP

-2.05

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

131.58

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	52809-07-1
NORMAN SUSDAT
FDA SRS	8OC22C1B99
PubChem	40539

Resources

Reference

CAS NUMBER

52809-07-1

NORMAN SUSDAT

FDA SRS

8OC22C1B99

PubChem

40539

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, 23^rd March 2026

QUISQUALIC ACID

Structure

Physicochemical Descriptors

Cross References