EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	VM7U3VEH5G
EPA CompTox	DTXSID50203281

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

VM7U3VEH5G

EPA CompTox

DTXSID50203281


InChI Key	HZKFHDXTSAYOSN-UHFFFAOYSA-N
Smiles	OC1=C(C2=CC=CC=C2)C(=O)C(O)=C(C2=CC=CC=C2)C1=O
InChI	InChI=1S/C18H12O4/c19-15-13(11-7-3-1-4-8-11)16(20)18(22)14(17(15)21)12-9-5-2-6-10-12/h1-10,19,22H

InChI Key

HZKFHDXTSAYOSN-UHFFFAOYSA-N

Smiles

OC1=C(C2=CC=CC=C2)C(=O)C(O)=C(C2=CC=CC=C2)C1=O

InChI

InChI=1S/C18H12O4/c19-15-13(11-7-3-1-4-8-11)16(20)18(22)14(17(15)21)12-9-5-2-6-10-12/h1-10,19,22H

Property Name	Value
Molecular Formula	C18H12O4
Molecular Weight	292.07
AlogP	3.08
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	74.6
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H12O4

Molecular Weight

292.07

AlogP

3.08

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

74.6

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	548-59-4
NORMAN SUSDAT
FDA SRS	VM7U3VEH5G

Resources

Reference

CAS NUMBER

548-59-4

NORMAN SUSDAT

FDA SRS

VM7U3VEH5G

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

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Structure

Physicochemical Descriptors

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