EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VAB2E5C0S5
EPA CompTox	DTXSID2059809

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VAB2E5C0S5

EPA CompTox

DTXSID2059809


InChI Key	QCHGUEIECOASJU-UHFFFAOYSA-N
Smiles	COC(=O)c1cc2c(OCO2)cc1
InChI	InChI=1S/C9H8O4/c1-11-9(10)6-2-3-7-8(4-6)13-5-12-7/h2-4H,5H2,1H3

InChI Key

QCHGUEIECOASJU-UHFFFAOYSA-N

Smiles

COC(=O)c1cc2c(OCO2)cc1

InChI

InChI=1S/C9H8O4/c1-11-9(10)6-2-3-7-8(4-6)13-5-12-7/h2-4H,5H2,1H3

Property Name	Value
Molecular Formula	C9H8O4
Molecular Weight	180.04
AlogP	1.2
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	44.76
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H8O4

Molecular Weight

180.04

AlogP

1.2

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

44.76

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	326-56-7
NORMAN SUSDAT
FDA SRS	VAB2E5C0S5
PubChem	67590
ChemSpider	60911.0

Resources

Reference

CAS NUMBER

326-56-7

NORMAN SUSDAT

FDA SRS

VAB2E5C0S5

PubChem

67590

ChemSpider

60911.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,3-BENZODIOXOLE-5-CARBOXYLIC ACID, METHYL ESTER

Structure

Physicochemical Descriptors

Cross References