EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LP8DX43WPK
EPA CompTox	DTXSID30239982

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LP8DX43WPK

EPA CompTox

DTXSID30239982


InChI Key	INBFDIYBWKUJRJ-UHFFFAOYSA-N
Smiles	CCC(=O)N1c2ccccc2Sc2ccc(cc12)C(=O)CC
InChI	InChI=1S/C18H17NO2S/c1-3-15(20)12-9-10-17-14(11-12)19(18(21)4-2)13-7-5-6-8-16(13)22-17/h5-11H,3-4H2,1-2H3

InChI Key

INBFDIYBWKUJRJ-UHFFFAOYSA-N

Smiles

CCC(=O)N1c2ccccc2Sc2ccc(cc12)C(=O)CC

InChI

InChI=1S/C18H17NO2S/c1-3-15(20)12-9-10-17-14(11-12)19(18(21)4-2)13-7-5-6-8-16(13)22-17/h5-11H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C18H17N1O2S1
Molecular Weight	311.1
AlogP	4.82
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	37.38
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H17N1O2S1

Molecular Weight

311.1

AlogP

4.82

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

37.38

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	93963-98-5
NORMAN SUSDAT
FDA SRS	LP8DX43WPK
PubChem	3023106
ChemSpider	2289409.0

Resources

Reference

CAS NUMBER

93963-98-5

NORMAN SUSDAT

FDA SRS

LP8DX43WPK

PubChem

3023106

ChemSpider

2289409.0

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

2,10-DIPROPIONYL-10H-PHENOTHIAZINE

Structure

Physicochemical Descriptors

Cross References