EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SRN4T854L5
EPA CompTox	DTXSID10203368

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SRN4T854L5

EPA CompTox

DTXSID10203368


InChI Key	MCLKERLHVBEZIW-UHFFFAOYSA-N
Smiles	OC(=O)Cc1cc(O)c(CC(=O)O)cc1O
InChI	InChI=1S/C10H10O6/c11-7-1-5(3-9(13)14)8(12)2-6(7)4-10(15)16/h1-2,11-12H,3-4H2,(H,13,14)(H,15,16)

InChI Key

MCLKERLHVBEZIW-UHFFFAOYSA-N

Smiles

OC(=O)Cc1cc(O)c(CC(=O)O)cc1O

InChI

InChI=1S/C10H10O6/c11-7-1-5(3-9(13)14)8(12)2-6(7)4-10(15)16/h1-2,11-12H,3-4H2,(H,13,14)(H,15,16)

Property Name	Value
Molecular Formula	C10H10O6
Molecular Weight	226.05
AlogP	0.35
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	115.06
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H10O6

Molecular Weight

226.05

AlogP

0.35

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

115.06

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	5488-16-4
NORMAN SUSDAT
FDA SRS	SRN4T854L5
PubChem	79628
ChemSpider	71935.0

Resources

Reference

CAS NUMBER

5488-16-4

NORMAN SUSDAT

FDA SRS

SRN4T854L5

PubChem

79628

ChemSpider

71935.0

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

2,5-DIHYDROXY-P-BENZENEDIACETIC ACID

Structure

Physicochemical Descriptors

Cross References