EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UYA9W3L847
EPA CompTox	DTXSID1047443

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UYA9W3L847

EPA CompTox

DTXSID1047443


InChI Key	NOTCZLKDULMKBR-UHFFFAOYSA-N
Smiles	COc1cc(C)cc(O)c1
InChI	InChI=1S/C8H10O2/c1-6-3-7(9)5-8(4-6)10-2/h3-5,9H,1-2H3

InChI Key

NOTCZLKDULMKBR-UHFFFAOYSA-N

Smiles

COc1cc(C)cc(O)c1

InChI

InChI=1S/C8H10O2/c1-6-3-7(9)5-8(4-6)10-2/h3-5,9H,1-2H3

Property Name	Value
Molecular Formula	C8H10O2
Molecular Weight	138.07
AlogP	1.71
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	29.46
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H10O2

Molecular Weight

138.07

AlogP

1.71

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

29.46

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	3209-13-0
NORMAN SUSDAT
FDA SRS	UYA9W3L847
PubChem	76674
ChemSpider	69135.0

Resources

Reference

CAS NUMBER

3209-13-0

NORMAN SUSDAT

FDA SRS

UYA9W3L847

PubChem

76674

ChemSpider

69135.0

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-METHOXY-5-METHYLPHENOL

Structure

Physicochemical Descriptors

Cross References