EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5068605

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5068605


InChI Key	AMXYNQQEZKMKJU-UHFFFAOYSA-N
Smiles	CCC(=O)Nc1c2C(=O)c3c4c(snc4c2ccc1)ccc3
InChI	InChI=1S/C17H12N2O2S/c1-2-13(20)18-11-7-3-5-9-14(11)17(21)10-6-4-8-12-15(10)16(9)19-22-12/h3-8H,2H2,1H3,(H,18,20)

InChI Key

AMXYNQQEZKMKJU-UHFFFAOYSA-N

Smiles

CCC(=O)Nc1c2C(=O)c3c4c(snc4c2ccc1)ccc3

InChI

InChI=1S/C17H12N2O2S/c1-2-13(20)18-11-7-3-5-9-14(11)17(21)10-6-4-8-12-15(10)16(9)19-22-12/h3-8H,2H2,1H3,(H,18,20)

Property Name	Value
Molecular Formula	C17H12N2O2S1
Molecular Weight	308.06
AlogP	4.51
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	62.55
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H12N2O2S1

Molecular Weight

308.06

AlogP

4.51

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

62.55

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	50988-02-8
NORMAN SUSDAT
PubChem	170950
ChemSpider	149455.0

Resources

Reference

CAS NUMBER

50988-02-8

NORMAN SUSDAT

PubChem

170950

ChemSpider

149455.0

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

PROPANAMIDE, N-(6-OXO-6H-ANTHRA[9,1-CD]ISOTHIAZOL-7-YL)-

Structure

Physicochemical Descriptors

Cross References