EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0DQI268449
EPA CompTox	DTXSID10861583

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0DQI268449

EPA CompTox

DTXSID10861583


InChI Key	CGQCWMIAEPEHNQ-UHFFFAOYSA-N
Smiles	COC1=C(C=CC(=C1)C(C(=O)O)O)O
InChI	InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)

InChI Key

CGQCWMIAEPEHNQ-UHFFFAOYSA-N

Smiles

COC1=C(C=CC(=C1)C(C(=O)O)O)O

InChI

InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)

Property Name	Value
Molecular Formula	C9H10O5
Molecular Weight	198.05
AlogP	0.52
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	86.99
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H10O5

Molecular Weight

198.05

AlogP

0.52

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

86.99

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	55-10-7
NORMAN SUSDAT
FDA SRS	0DQI268449
PubChem	1245
ChemSpider	1207.0

Resources

Reference

CAS NUMBER

55-10-7

NORMAN SUSDAT

FDA SRS

0DQI268449

PubChem

1245

ChemSpider

1207.0

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, 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, 3 November 2025

BENZENEACETIC ACID, .ALPHA.,4-DIHYDROXY-3-METHOXY-

Structure

Physicochemical Descriptors

Cross References