EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2070683

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2070683


InChI Key	JMTWWDIOGUSVMC-UHFFFAOYSA-N
Smiles	O=C1O/C(=C/c2nc3c(cc2)c2ccccc2cc3)/c2c1cccc2
InChI	InChI=1S/C22H13NO2/c24-22-19-8-4-3-7-18(19)21(25-22)13-15-10-11-17-16-6-2-1-5-14(16)9-12-20(17)23-15/h1-13H/b21-13+

InChI Key

JMTWWDIOGUSVMC-UHFFFAOYSA-N

Smiles

O=C1O/C(=C/c2nc3c(cc2)c2ccccc2cc3)/c2c1cccc2

InChI

InChI=1S/C22H13NO2/c24-22-19-8-4-3-7-18(19)21(25-22)13-15-10-11-17-16-6-2-1-5-14(16)9-12-20(17)23-15/h1-13H/b21-13+

Property Name	Value
Molecular Formula	C22H13N1O2
Molecular Weight	323.09
AlogP	5.06
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	39.19
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H13N1O2

Molecular Weight

323.09

AlogP

5.06

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

39.19

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	67828-73-3
NORMAN SUSDAT
PubChem	105753
ChemSpider	4941726.0

Resources

Reference

CAS NUMBER

67828-73-3

NORMAN SUSDAT

PubChem

105753

ChemSpider

4941726.0

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...

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Last update: Monday, 3 November 2025

1(3H)-ISOBENZOFURANONE, 3-(BENZO[F]QUINOLIN-3-YLMETHYLENE)-

Structure

Physicochemical Descriptors

Cross References