EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7SA98HU0QR
EPA CompTox	DTXSID00210187

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7SA98HU0QR

EPA CompTox

DTXSID00210187


InChI Key	AVXFMBRAPTYFOX-UHFFFAOYSA-N
Smiles	CC(=O)Oc1ccc[nH]c1=O
InChI	InChI=1S/C7H7NO3/c1-5(9)11-6-3-2-4-8-7(6)10/h2-4H,1H3,(H,8,10)

InChI Key

AVXFMBRAPTYFOX-UHFFFAOYSA-N

Smiles

CC(=O)Oc1ccc[nH]c1=O

InChI

InChI=1S/C7H7NO3/c1-5(9)11-6-3-2-4-8-7(6)10/h2-4H,1H3,(H,8,10)

Property Name	Value
Molecular Formula	C7H7N1O3
Molecular Weight	153.04
AlogP	0.71
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	59.42
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H7N1O3

Molecular Weight

153.04

AlogP

0.71

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

59.42

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	61296-14-8
NORMAN SUSDAT
FDA SRS	7SA98HU0QR
PubChem	97266
ChemSpider	72318.0

Resources

Reference

CAS NUMBER

61296-14-8

NORMAN SUSDAT

FDA SRS

7SA98HU0QR

PubChem

97266

ChemSpider

72318.0

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-ACETOXY-2-PYRIDONE

Structure

Physicochemical Descriptors

Cross References