EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G8F2LFZ99M
EPA CompTox	DTXSID60234248

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G8F2LFZ99M

EPA CompTox

DTXSID60234248


InChI Key	VOWKISVRIBSFMO-UHFFFAOYSA-N
Smiles	NC(=O)c1cc2c(cc1)C(=O)OC2
InChI	InChI=1S/C9H7NO3/c10-8(11)5-1-2-7-6(3-5)4-13-9(7)12/h1-3H,4H2,(H2,10,11)

InChI Key

VOWKISVRIBSFMO-UHFFFAOYSA-N

Smiles

NC(=O)c1cc2c(cc1)C(=O)OC2

InChI

InChI=1S/C9H7NO3/c10-8(11)5-1-2-7-6(3-5)4-13-9(7)12/h1-3H,4H2,(H2,10,11)

Property Name	Value
Molecular Formula	C9H7N1O3
Molecular Weight	177.04
AlogP	1.24
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	70.38
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H7N1O3

Molecular Weight

177.04

AlogP

1.24

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

70.38

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	85118-25-8
NORMAN SUSDAT
FDA SRS	G8F2LFZ99M
PubChem	3020374
ChemSpider	2287286.0

Resources

Reference

CAS NUMBER

85118-25-8

NORMAN SUSDAT

FDA SRS

G8F2LFZ99M

PubChem

3020374

ChemSpider

2287286.0

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

1,3-DIHYDRO-1-OXOISOBENZOFURAN-5-CARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References