EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LYS94A6JYL
EPA CompTox	DTXSID90192600

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LYS94A6JYL

EPA CompTox

DTXSID90192600


InChI Key	GCUPAENRSCPHBM-UHFFFAOYSA-N
Smiles	CCOC(=O)c1c(O)ccc(O)c1
InChI	InChI=1S/C9H10O4/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5,10-11H,2H2,1H3

InChI Key

GCUPAENRSCPHBM-UHFFFAOYSA-N

Smiles

CCOC(=O)c1c(O)ccc(O)c1

InChI

InChI=1S/C9H10O4/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5,10-11H,2H2,1H3

Property Name	Value
Molecular Formula	C9H10O4
Molecular Weight	182.06
AlogP	1.27
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	66.76
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H10O4

Molecular Weight

182.06

AlogP

1.27

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

66.76

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	3943-91-7
NORMAN SUSDAT
FDA SRS	LYS94A6JYL
PubChem	77548
ChemSpider	69955.0

Resources

Reference

CAS NUMBER

3943-91-7

NORMAN SUSDAT

FDA SRS

LYS94A6JYL

PubChem

77548

ChemSpider

69955.0

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

ETHYL 2,5-DIHYDROXYBENZOATE

Structure

Physicochemical Descriptors

Cross References