EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	223ET7HZ45
EPA CompTox	DTXSID00210829

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

223ET7HZ45

EPA CompTox

DTXSID00210829


InChI Key	GUVLXHBBADOSJP-UHFFFAOYSA-N
Smiles	CCc1ccc2Sc3ccccc3Nc2c1
InChI	InChI=1S/C14H13NS/c1-2-10-7-8-14-12(9-10)15-11-5-3-4-6-13(11)16-14/h3-9,15H,2H2,1H3

InChI Key

GUVLXHBBADOSJP-UHFFFAOYSA-N

Smiles

CCc1ccc2Sc3ccccc3Nc2c1

InChI

InChI=1S/C14H13NS/c1-2-10-7-8-14-12(9-10)15-11-5-3-4-6-13(11)16-14/h3-9,15H,2H2,1H3

Property Name	Value
Molecular Formula	C14H13N1S1
Molecular Weight	227.08
AlogP	4.46
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	12.03
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H13N1S1

Molecular Weight

227.08

AlogP

4.46

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

12.03

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	61852-27-5
NORMAN SUSDAT
FDA SRS	223ET7HZ45
PubChem	98833
ChemSpider	89265.0

Resources

Reference

CAS NUMBER

61852-27-5

NORMAN SUSDAT

FDA SRS

223ET7HZ45

PubChem

98833

ChemSpider

89265.0

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

2-ETHYL-10H-PHENOTHIAZINE

Structure

Physicochemical Descriptors

Cross References