EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8070463

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8070463


InChI Key	XDBMHZSJUYNNQP-UHFFFAOYSA-N
Smiles	CCCCCCCc1n[nH]c(=S)o1
InChI	InChI=1S/C9H16N2OS/c1-2-3-4-5-6-7-8-10-11-9(13)12-8/h2-7H2,1H3,(H,11,13)

InChI Key

XDBMHZSJUYNNQP-UHFFFAOYSA-N

Smiles

CCCCCCCc1n[nH]c(=S)o1

InChI

InChI=1S/C9H16N2OS/c1-2-3-4-5-6-7-8-10-11-9(13)12-8/h2-7H2,1H3,(H,11,13)

Property Name	Value
Molecular Formula	C9H16N2O1S1
Molecular Weight	200.1
AlogP	2.87
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	38.92
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H16N2O1S1

Molecular Weight

200.1

AlogP

2.87

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

38.92

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	66473-10-7
NORMAN SUSDAT
PubChem	3034773
ChemSpider	2299182.0

Resources

Reference

CAS NUMBER

66473-10-7

NORMAN SUSDAT

PubChem

3034773

ChemSpider

2299182.0

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

1,3,4-OXADIAZOLE-2(3H)-THIONE, 5-HEPTYL-

Structure

Physicochemical Descriptors

Cross References