EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V33B5GRD78
EPA CompTox	DTXSID70196040

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V33B5GRD78

EPA CompTox

DTXSID70196040


InChI Key	YPKFLUARLJRPQM-UHFFFAOYSA-N
Smiles	S=C=NC12CC3CC(CC(C3)C1)C2
InChI	InChI=1S/C11H15NS/c13-7-12-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2/t8-,9+,10-,11-

InChI Key

YPKFLUARLJRPQM-UHFFFAOYSA-N

Smiles

S=C=NC12CC3CC(CC(C3)C1)C2

InChI

InChI=1S/C11H15NS/c13-7-12-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2/t8-,9+,10-,11-

Property Name	Value
Molecular Formula	C11H15N1S1
Molecular Weight	193.09
AlogP	3.06
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	12.36
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H15N1S1

Molecular Weight

193.09

AlogP

3.06

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

12.36

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	4411-26-1
NORMAN SUSDAT
FDA SRS	V33B5GRD78
PubChem	107279
ChemSpider	96544.0

Resources

Reference

CAS NUMBER

4411-26-1

NORMAN SUSDAT

FDA SRS

V33B5GRD78

PubChem

107279

ChemSpider

96544.0

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

TRICYCLO(3.3.1.1'3,7)DEC-1-YL ISOCYANATE

Structure

Physicochemical Descriptors

Cross References