EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	81BDR9Y8PS
EPA CompTox	DTXSID5046691

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

81BDR9Y8PS

EPA CompTox

DTXSID5046691


InChI Key	OGQICQVSFDPSEI-UHFFFAOYSA-N
Smiles	CCOC(=O)c1ccc(nc1)C#Cc1ccc2SCCC(C)(C)c2c1
InChI	InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3

InChI Key

OGQICQVSFDPSEI-UHFFFAOYSA-N

Smiles

CCOC(=O)c1ccc(nc1)C#Cc1ccc2SCCC(C)(C)c2c1

InChI

InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3

Property Name	Value
Molecular Formula	C21H21N1O2S1
Molecular Weight	351.13
AlogP	4.43
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	39.19
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H21N1O2S1

Molecular Weight

351.13

AlogP

4.43

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

39.19

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	118292-40-3
NORMAN SUSDAT
FDA SRS	81BDR9Y8PS
PubChem	5381
ChemSpider	5188.0

Resources

Reference

CAS NUMBER

118292-40-3

NORMAN SUSDAT

FDA SRS

81BDR9Y8PS

PubChem

5381

ChemSpider

5188.0

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

TAZAROTENE

Structure

Physicochemical Descriptors

Cross References