EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00230446

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00230446


InChI Key	JWKIQDFPIATNFP-UHFFFAOYSA-N
Smiles	CCC(=O)c1cc2c(Sc3c(cccc3)N2C(=O)C)cc1
InChI	InChI=1S/C17H15NO2S/c1-3-15(20)12-8-9-17-14(10-12)18(11(2)19)13-6-4-5-7-16(13)21-17/h4-10H,3H2,1-2H3

InChI Key

JWKIQDFPIATNFP-UHFFFAOYSA-N

Smiles

CCC(=O)c1cc2c(Sc3c(cccc3)N2C(=O)C)cc1

InChI

InChI=1S/C17H15NO2S/c1-3-15(20)12-8-9-17-14(10-12)18(11(2)19)13-6-4-5-7-16(13)21-17/h4-10H,3H2,1-2H3

Property Name	Value
Molecular Formula	C17H15N1O2S1
Molecular Weight	297.08
AlogP	4.43
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	37.38
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H15N1O2S1

Molecular Weight

297.08

AlogP

4.43

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

37.38

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	80632-54-8
NORMAN SUSDAT
PubChem	3018950
ChemSpider	2286356.0

Resources

Reference

CAS NUMBER

80632-54-8

NORMAN SUSDAT

PubChem

3018950

ChemSpider

2286356.0

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

10-ACETYL-2-PROPIONYL-10H-PHENOTHIAZINE

Structure

Physicochemical Descriptors

Cross References