EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GF46H3Q77T
EPA CompTox	DTXSID30199739

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GF46H3Q77T

EPA CompTox

DTXSID30199739


InChI Key	QSWJYWSRUJSAFH-UHFFFAOYSA-N
Smiles	COc1c(OC)c(C(=O)O)c(cc1)C(=O)O
InChI	InChI=1S/C10H10O6/c1-15-6-4-3-5(9(11)12)7(10(13)14)8(6)16-2/h3-4H,1-2H3,(H,11,12)(H,13,14)

InChI Key

QSWJYWSRUJSAFH-UHFFFAOYSA-N

Smiles

COc1c(OC)c(C(=O)O)c(cc1)C(=O)O

InChI

InChI=1S/C10H10O6/c1-15-6-4-3-5(9(11)12)7(10(13)14)8(6)16-2/h3-4H,1-2H3,(H,11,12)(H,13,14)

Property Name	Value
Molecular Formula	C10H10O6
Molecular Weight	226.05
AlogP	1.1
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	93.06
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H10O6

Molecular Weight

226.05

AlogP

1.1

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

93.06

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	518-90-1
NORMAN SUSDAT
FDA SRS	GF46H3Q77T
PubChem	68209
ChemSpider	61516.0

Resources

Reference

CAS NUMBER

518-90-1

NORMAN SUSDAT

FDA SRS

GF46H3Q77T

PubChem

68209

ChemSpider

61516.0

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

3,4-DIMETHOXYPHTHALIC ACID

Structure

Physicochemical Descriptors

Cross References