EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T3TZ02X2AZ
EPA CompTox	DTXSID0057758

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T3TZ02X2AZ

EPA CompTox

DTXSID0057758


InChI Key	CANCCLAKQQHLNK-UHFFFAOYNA-N
Smiles	CN(C(=S)Oc1ccc2C3CCC(C3)c2c1)c1cc(C)ccc1
InChI	InChI=1S/C20H21NOS/c1-13-4-3-5-16(10-13)21(2)20(23)22-17-8-9-18-14-6-7-15(11-14)19(18)12-17/h3-5,8-10,12,14-15H,6-7,11H2,1-2H3/t14-,15+/m1/s1

InChI Key

CANCCLAKQQHLNK-UHFFFAOYNA-N

Smiles

CN(C(=S)Oc1ccc2C3CCC(C3)c2c1)c1cc(C)ccc1

InChI

InChI=1S/C20H21NOS/c1-13-4-3-5-16(10-13)21(2)20(23)22-17-8-9-18-14-6-7-15(11-14)19(18)12-17/h3-5,8-10,12,14-15H,6-7,11H2,1-2H3/t14-,15+/m1/s1

Property Name	Value
Molecular Formula	C20H21N1O1S1
Molecular Weight	323.13
AlogP	5.16
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	12.47
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H21N1O1S1

Molecular Weight

323.13

AlogP

5.16

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

12.47

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	50838-36-3
NORMAN SUSDAT
FDA SRS	T3TZ02X2AZ
ChemSpider	5305.0

Resources

Reference

CAS NUMBER

50838-36-3

NORMAN SUSDAT

FDA SRS

T3TZ02X2AZ

ChemSpider

5305.0

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

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Structure

Physicochemical Descriptors

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