EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	41U1BRD8AX
EPA CompTox	DTXSID6062208

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

41U1BRD8AX

EPA CompTox

DTXSID6062208


InChI Key	RNVFYQUEEMZKLR-UHFFFAOYSA-N
Smiles	COC(=O)c1cc(O)cc(O)c1
InChI	InChI=1S/C8H8O4/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,9-10H,1H3

InChI Key

RNVFYQUEEMZKLR-UHFFFAOYSA-N

Smiles

COC(=O)c1cc(O)cc(O)c1

InChI

InChI=1S/C8H8O4/c1-12-8(11)5-2-6(9)4-7(10)3-5/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	2150-44-9
NORMAN SUSDAT
FDA SRS	41U1BRD8AX
PubChem	75076
ChemSpider	67628.0

Resources

Reference

CAS NUMBER

2150-44-9

NORMAN SUSDAT

FDA SRS

41U1BRD8AX

PubChem

75076

ChemSpider

67628.0

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

BENZOIC ACID, 3,5-DIHYDROXY-, METHYL ESTER

Structure

Physicochemical Descriptors

Cross References