EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DXH837HYG4
EPA CompTox	DTXSID60220262

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DXH837HYG4

EPA CompTox

DTXSID60220262


InChI Key	DZJPDDVDKXHRLF-UHFFFAOYSA-N
Smiles	COc1c(C=O)c(O)ccc1
InChI	InChI=1S/C8H8O3/c1-11-8-4-2-3-7(10)6(8)5-9/h2-5,10H,1H3

InChI Key

DZJPDDVDKXHRLF-UHFFFAOYSA-N

Smiles

COc1c(C=O)c(O)ccc1

InChI

InChI=1S/C8H8O3/c1-11-8-4-2-3-7(10)6(8)5-9/h2-5,10H,1H3

Property Name	Value
Molecular Formula	C8H8O3
Molecular Weight	152.05
AlogP	1.21
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	46.53
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H8O3

Molecular Weight

152.05

AlogP

1.21

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

46.53

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	700-44-7
NORMAN SUSDAT
FDA SRS	DXH837HYG4
PubChem	69692
ChemSpider	62893.0

Resources

Reference

CAS NUMBER

700-44-7

NORMAN SUSDAT

FDA SRS

DXH837HYG4

PubChem

69692

ChemSpider

62893.0

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

6-METHOXYSALICYLALDEHYDE

Structure

Physicochemical Descriptors

Cross References