EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S9RL2U2HTL
EPA CompTox	DTXSID50233922

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S9RL2U2HTL

EPA CompTox

DTXSID50233922


InChI Key	ZJXAUXOXMRUTTF-UHFFFAOYSA-N
Smiles	COc1c(CO)cccc1O
InChI	InChI=1S/C8H10O3/c1-11-8-6(5-9)3-2-4-7(8)10/h2-4,9-10H,5H2,1H3

InChI Key

ZJXAUXOXMRUTTF-UHFFFAOYSA-N

Smiles

COc1c(CO)cccc1O

InChI

InChI=1S/C8H10O3/c1-11-8-6(5-9)3-2-4-7(8)10/h2-4,9-10H,5H2,1H3

Property Name	Value
Molecular Formula	C8H10O3
Molecular Weight	154.06
AlogP	0.89
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	49.69
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H10O3

Molecular Weight

154.06

AlogP

0.89

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

49.69

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	84864-62-0
NORMAN SUSDAT
FDA SRS	S9RL2U2HTL
PubChem	3020183
ChemSpider	2287148.0

Resources

Reference

CAS NUMBER

84864-62-0

NORMAN SUSDAT

FDA SRS

S9RL2U2HTL

PubChem

3020183

ChemSpider

2287148.0

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

3-HYDROXY-2-METHOXYBENZYL ALCOHOL

Structure

Physicochemical Descriptors

Cross References