EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F9S7RAD6FM
EPA CompTox	DTXSID50173556

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F9S7RAD6FM

EPA CompTox

DTXSID50173556


InChI Key	OHLSHRJUBRUKAN-UHFFFAOYSA-N
Smiles	OC(=O)c1ccc(C(=O)O)c(O)c1O
InChI	InChI=1S/C8H6O6/c9-5-3(7(11)12)1-2-4(6(5)10)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)

InChI Key

OHLSHRJUBRUKAN-UHFFFAOYSA-N

Smiles

OC(=O)c1ccc(C(=O)O)c(O)c1O

InChI

InChI=1S/C8H6O6/c9-5-3(7(11)12)1-2-4(6(5)10)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)

Property Name	Value
Molecular Formula	C8H6O6
Molecular Weight	198.02
AlogP	0.49
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	115.06
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H6O6

Molecular Weight

198.02

AlogP

0.49

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

115.06

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	19829-72-2
NORMAN SUSDAT
FDA SRS	F9S7RAD6FM
PubChem	88273
ChemSpider	79634.0

Resources

Reference

CAS NUMBER

19829-72-2

NORMAN SUSDAT

FDA SRS

F9S7RAD6FM

PubChem

88273

ChemSpider

79634.0

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

2,3-DIHYDROXYTEREPHTHALIC ACID

Structure

Physicochemical Descriptors

Cross References