EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0070732

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0070732


InChI Key	TYNPXUCEDICLGT-UHFFFAOYSA-N
Smiles	Cc1nc2c(s1)cc1OC3(CCCCC3)Oc1c2
InChI	InChI=1S/C14H15NO2S/c1-9-15-10-7-11-12(8-13(10)18-9)17-14(16-11)5-3-2-4-6-14/h7-8H,2-6H2,1H3

InChI Key

TYNPXUCEDICLGT-UHFFFAOYSA-N

Smiles

Cc1nc2c(s1)cc1OC3(CCCCC3)Oc1c2

InChI

InChI=1S/C14H15NO2S/c1-9-15-10-7-11-12(8-13(10)18-9)17-14(16-11)5-3-2-4-6-14/h7-8H,2-6H2,1H3

Property Name	Value
Molecular Formula	C14H15N1O2S1
Molecular Weight	261.08
AlogP	4.04
Hydrogen Bond Acceptor	4.0
Polar Surface Area	31.35
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H15N1O2S1

Molecular Weight

261.08

AlogP

4.04

Hydrogen Bond Acceptor

4.0

Polar Surface Area

31.35

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	67874-24-2
NORMAN SUSDAT
PubChem	105868
ChemSpider	95411.0

Resources

Reference

CAS NUMBER

67874-24-2

NORMAN SUSDAT

PubChem

105868

ChemSpider

95411.0

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

SPIRO[CYCLOHEXANE-1,2'-[1,3]DIOXOLO[4,5-F]BENZOTHIAZOLE], 6'-METHYL-

Structure

Physicochemical Descriptors

Cross References