EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3CLC92Z7WP
EPA CompTox	DTXSID1049225

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3CLC92Z7WP

EPA CompTox

DTXSID1049225


InChI Key	SJHPCNCNNSSLPL-NTMALXAHSA-N
Smiles	CCO/C=C/1N=C(OC1=O)c1ccccc1
InChI	InChI=1S/C12H11NO3/c1-2-15-8-10-12(14)16-11(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8-

InChI Key

SJHPCNCNNSSLPL-NTMALXAHSA-N

Smiles

CCO/C=C/1N=C(OC1=O)c1ccccc1

InChI

InChI=1S/C12H11NO3/c1-2-15-8-10-12(14)16-11(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8-

Property Name	Value
Molecular Formula	C12H11N1O3
Molecular Weight	217.07
AlogP	1.87
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	47.89
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H11N1O3

Molecular Weight

217.07

AlogP

1.87

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

47.89

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	15646-46-5
NORMAN SUSDAT
FDA SRS	3CLC92Z7WP
PubChem	1712094
ChemSpider	25530.0

Resources

Reference

CAS NUMBER

15646-46-5

NORMAN SUSDAT

FDA SRS

3CLC92Z7WP

PubChem

1712094

ChemSpider

25530.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

OXAZOLONE

Structure

Physicochemical Descriptors

Cross References