EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V8350F4A37

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V8350F4A37


InChI Key	IJCATHLRDWDKAS-UHFFFAOYSA-N
Smiles	CCC1(SCC(=O)NC1=O)c2ccccc2
InChI	InChI=1S/C12H13NO2S/c1-2-12(9-6-4-3-5-7-9)11(15)13-10(14)8-16-12/h3-7H,2,8H2,1H3,(H,13,14,15)

InChI Key

IJCATHLRDWDKAS-UHFFFAOYSA-N

Smiles

CCC1(SCC(=O)NC1=O)c2ccccc2

InChI

InChI=1S/C12H13NO2S/c1-2-12(9-6-4-3-5-7-9)11(15)13-10(14)8-16-12/h3-7H,2,8H2,1H3,(H,13,14,15)

Property Name	Value
Molecular Formula	C12H13N1O2S1
Molecular Weight	235.07
AlogP	2.52
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	49.66
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H13N1O2S1

Molecular Weight

235.07

AlogP

2.52

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

49.66

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	115-55-9
NORMAN SUSDAT
FDA SRS	V8350F4A37

Resources

Reference

CAS NUMBER

115-55-9

NORMAN SUSDAT

FDA SRS

V8350F4A37

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

PHENYLTHILONE

Structure

Physicochemical Descriptors

Cross References