EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PF87DAP3MK
EPA CompTox	DTXSID60195961

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PF87DAP3MK

EPA CompTox

DTXSID60195961


InChI Key	BQBQKSSTFGCRQL-UHFFFAOYSA-N
Smiles	COc1cc(CC(=O)O)cc(OC)c1O
InChI	InChI=1S/C10H12O5/c1-14-7-3-6(5-9(11)12)4-8(15-2)10(7)13/h3-4,13H,5H2,1-2H3,(H,11,12)

InChI Key

BQBQKSSTFGCRQL-UHFFFAOYSA-N

Smiles

COc1cc(CC(=O)O)cc(OC)c1O

InChI

InChI=1S/C10H12O5/c1-14-7-3-6(5-9(11)12)4-8(15-2)10(7)13/h3-4,13H,5H2,1-2H3,(H,11,12)

Property Name	Value
Molecular Formula	C10H12O5
Molecular Weight	212.07
AlogP	1.04
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	75.99
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H12O5

Molecular Weight

212.07

AlogP

1.04

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

75.99

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	4385-56-2
NORMAN SUSDAT
FDA SRS	PF87DAP3MK
PubChem	78093
ChemSpider	70471.0

Resources

Reference

CAS NUMBER

4385-56-2

NORMAN SUSDAT

FDA SRS

PF87DAP3MK

PubChem

78093

ChemSpider

70471.0

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

4-HYDROXY-3,5-DIMETHOXYPHENYLACETIC ACID

Structure

Physicochemical Descriptors

Cross References