EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RW4LN45N94
EPA CompTox	DTXSID50198986

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RW4LN45N94

EPA CompTox

DTXSID50198986


InChI Key	JNJWDMRFGGSELJ-UHFFFAOYSA-N
Smiles	CC(=O)Nc1c2C(=O)c3c4c(snc4c2ccc1)ccc3
InChI	InChI=1S/C16H10N2O2S/c1-8(19)17-11-6-2-4-9-13(11)16(20)10-5-3-7-12-14(10)15(9)18-21-12/h2-7H,1H3,(H,17,19)

InChI Key

JNJWDMRFGGSELJ-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C16H10N2O2S/c1-8(19)17-11-6-2-4-9-13(11)16(20)10-5-3-7-12-14(10)15(9)18-21-12/h2-7H,1H3,(H,17,19)

Property Name	Value
Molecular Formula	C16H10N2O2S1
Molecular Weight	294.05
AlogP	4.12
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	62.55
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H10N2O2S1

Molecular Weight

294.05

AlogP

4.12

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

62.55

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	50988-01-7
NORMAN SUSDAT
FDA SRS	RW4LN45N94
PubChem	6452318
ChemSpider	4954753.0

Resources

Reference

CAS NUMBER

50988-01-7

NORMAN SUSDAT

FDA SRS

RW4LN45N94

PubChem

6452318

ChemSpider

4954753.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

N-(6-OXO-6H-ANTHRA(9,1-CD)ISOTHIAZOL-7-YL)ACETAMIDE

Structure

Physicochemical Descriptors

Cross References