EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S1S883S4EE
EPA CompTox	DTXSID1060974

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S1S883S4EE

EPA CompTox

DTXSID1060974


InChI Key	NSYSSMYQPLSPOD-UHFFFAOYSA-N
Smiles	CC1=CC(=CC(=O)O1)O
InChI	InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3

InChI Key

NSYSSMYQPLSPOD-UHFFFAOYSA-N

Smiles

CC1=CC(=CC(=O)O1)O

InChI

InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3

Property Name	Value
Molecular Formula	C6H6O3
Molecular Weight	126.03
AlogP	0.65
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	50.44
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C6H6O3

Molecular Weight

126.03

AlogP

0.65

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

50.44

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	675-10-5
NORMAN SUSDAT
FDA SRS	S1S883S4EE
PubChem	54675757
ChemSpider	10229807.0

Resources

Reference

CAS NUMBER

675-10-5

NORMAN SUSDAT

FDA SRS

S1S883S4EE

PubChem

54675757

ChemSpider

10229807.0

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

2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-

Structure

Physicochemical Descriptors

Cross References