EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T9Z56HV1B0
EPA CompTox	DTXSID30957891

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T9Z56HV1B0

EPA CompTox

DTXSID30957891


InChI Key	HMBHAQMOBKLWRX-QMMMGPOBSA-N
Smiles	[O-]C(=O)[C@@H]1COc2ccccc2O1
InChI	InChI=1S/C9H8O4/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2,(H,10,11)/t8-/m0/s1

InChI Key

HMBHAQMOBKLWRX-QMMMGPOBSA-N

Smiles

[O-]C(=O)[C@@H]1COc2ccccc2O1

InChI

InChI=1S/C9H8O4/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2,(H,10,11)/t8-/m0/s1

Property Name	Value
Molecular Formula	C9H8O4
Molecular Weight	180.04
AlogP	0.91
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	55.76
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H8O4

Molecular Weight

180.04

AlogP

0.91

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

55.76

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	3663-80-7
NORMAN SUSDAT
FDA SRS	T9Z56HV1B0

Resources

Reference

CAS NUMBER

3663-80-7

NORMAN SUSDAT

FDA SRS

T9Z56HV1B0

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

1,4-BENZODIOXANE-2-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References