EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	IC13U5393C
EPA CompTox	DTXSID4020826

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

IC13U5393C

EPA CompTox

DTXSID4020826


InChI Key	LPYUENQFPVNPHY-UHFFFAOYSA-N
Smiles	COc1cccc(O)c1O
InChI	InChI=1S/C7H8O3/c1-10-6-4-2-3-5(8)7(6)9/h2-4,8-9H,1H3

InChI Key

LPYUENQFPVNPHY-UHFFFAOYSA-N

Smiles

COc1cccc(O)c1O

InChI

InChI=1S/C7H8O3/c1-10-6-4-2-3-5(8)7(6)9/h2-4,8-9H,1H3

Property Name	Value
Molecular Formula	C7H8O3
Molecular Weight	140.05
AlogP	1.11
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	49.69
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H8O3

Molecular Weight

140.05

AlogP

1.11

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

49.69

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	934-00-9
NORMAN SUSDAT
FDA SRS	IC13U5393C
PubChem	13622
ChemSpider	13033.0

Resources

Reference

CAS NUMBER

934-00-9

NORMAN SUSDAT

FDA SRS

IC13U5393C

PubChem

13622

ChemSpider

13033.0

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-METHOXYCATECHOL

Structure

Physicochemical Descriptors

Cross References