EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	DWA58A6ZW7
EPA CompTox	DTXSID30897147

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

DWA58A6ZW7

EPA CompTox

DTXSID30897147


InChI Key	VJNCICVKUHKIIV-UHFFFAOYSA-N
Smiles	OC(=O)C1CC2=CC(=O)C(=O)C=C2N1
InChI	InChI=1/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)

InChI Key

VJNCICVKUHKIIV-UHFFFAOYSA-N

Smiles

OC(=O)C1CC2=CC(=O)C(=O)C=C2N1

InChI

InChI=1/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)

Property Name	Value
Molecular Formula	C9H7NO4
Molecular Weight	193.04
AlogP	-0.61
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	83.47
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H7NO4

Molecular Weight

193.04

AlogP

-0.61

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

83.47

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	3571-34-4
NORMAN SUSDAT
FDA SRS	DWA58A6ZW7

Resources

Reference

CAS NUMBER

3571-34-4

NORMAN SUSDAT

FDA SRS

DWA58A6ZW7

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

DOPACHROME

Structure

Physicochemical Descriptors

Cross References