EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	94F21T5G3C

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

94F21T5G3C


InChI Key	SETMGIIITGNLAS-UHFFFAOYSA-N
Smiles	CC(=O)c1ccc2OC3(CC3)C(=O)c2c1
InChI	InChI=1S/C12H10O3/c1-7(13)8-2-3-10-9(6-8)11(14)12(15-10)4-5-12/h2-3,6H,4-5H2,1H3

InChI Key

SETMGIIITGNLAS-UHFFFAOYSA-N

Smiles

CC(=O)c1ccc2OC3(CC3)C(=O)c2c1

InChI

InChI=1S/C12H10O3/c1-7(13)8-2-3-10-9(6-8)11(14)12(15-10)4-5-12/h2-3,6H,4-5H2,1H3

Property Name	Value
Molecular Formula	C12H10O3
Molecular Weight	202.06
AlogP	2.0
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	43.37
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H10O3

Molecular Weight

202.06

AlogP

2.0

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

43.37

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	72492-12-7
NORMAN SUSDAT
FDA SRS	94F21T5G3C

Resources

Reference

CAS NUMBER

72492-12-7

NORMAN SUSDAT

FDA SRS

94F21T5G3C

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

SPIZOFURONE

Structure

Physicochemical Descriptors

Cross References