EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LS28B004KM
EPA CompTox	DTXSID80175841

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LS28B004KM

EPA CompTox

DTXSID80175841


InChI Key	XGDPKUKRQHHZTH-UHFFFAOYSA-N
Smiles	COC(=O)c1c(O)ccc(O)c1
InChI	InChI=1S/C8H8O4/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,9-10H,1H3

InChI Key

XGDPKUKRQHHZTH-UHFFFAOYSA-N

Smiles

COC(=O)c1c(O)ccc(O)c1

InChI

InChI=1S/C8H8O4/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,9-10H,1H3

Property Name	Value
Molecular Formula	C8H8O4
Molecular Weight	168.04
AlogP	0.88
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	66.76
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H8O4

Molecular Weight

168.04

AlogP

0.88

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

66.76

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	2150-46-1
NORMAN SUSDAT
FDA SRS	LS28B004KM
PubChem	75077
ChemSpider	67629.0

Resources

Reference

CAS NUMBER

2150-46-1

NORMAN SUSDAT

FDA SRS

LS28B004KM

PubChem

75077

ChemSpider

67629.0

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

METHYL DIHYDROXYBENZOATE

Structure

Physicochemical Descriptors

Cross References