EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B49SC5Y96A
EPA CompTox	DTXSID80175088

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B49SC5Y96A

EPA CompTox

DTXSID80175088


InChI Key	LKIMDXQLHFCXQF-UHFFFAOYSA-N
Smiles	COc1ccc[nH]c1=O
InChI	InChI=1S/C6H7NO2/c1-9-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8)

InChI Key

LKIMDXQLHFCXQF-UHFFFAOYSA-N

Smiles

COc1ccc[nH]c1=O

InChI

InChI=1S/C6H7NO2/c1-9-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8)

Property Name	Value
Molecular Formula	C6H7N1O2
Molecular Weight	125.05
AlogP	0.8
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	42.35
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C6H7N1O2

Molecular Weight

125.05

AlogP

0.8

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

42.35

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	20928-63-6
NORMAN SUSDAT
FDA SRS	B49SC5Y96A
PubChem	88731
ChemSpider	80065.0

Resources

Reference

CAS NUMBER

20928-63-6

NORMAN SUSDAT

FDA SRS

B49SC5Y96A

PubChem

88731

ChemSpider

80065.0

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-2-PYRIDONE

Structure

Physicochemical Descriptors

Cross References