EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V4YRQ367KE
EPA CompTox	DTXSID2058091

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V4YRQ367KE

EPA CompTox

DTXSID2058091


InChI Key	ONHBDDJJTDTLIR-UHFFFAOYSA-N
Smiles	N=1C=NN(C1)[Sn](C2CCCCC2)(C3CCCCC3)C4CCCCC4
InChI	InChI=1/3C6H11.C2H2N3.Sn/c31-2-4-6-5-3-1;1-3-2-5-4-1;/h31H,2-6H2;1-2H;/q;;;-1;+1/rC20H35N3Sn/c1-4-10-18(11-5-1)24(23-17-21-16-22-23,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h16-20H,1-15H2

InChI Key

ONHBDDJJTDTLIR-UHFFFAOYSA-N

Smiles

N=1C=NN(C1)[Sn](C2CCCCC2)(C3CCCCC3)C4CCCCC4

InChI

InChI=1/3C6H11.C2H2N3.Sn/c3*1-2-4-6-5-3-1;1-3-2-5-4-1;/h3*1H,2-6H2;1-2H;/q;;;-1;+1/rC20H35N3Sn/c1-4-10-18(11-5-1)24(23-17-21-16-22-23,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h16-20H,1-15H2

Property Name	Value
Molecular Formula	C20H35N3Sn
Molecular Weight	437.19
AlogP	6.07
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	30.71
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H35N3Sn

Molecular Weight

437.19

AlogP

6.07

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

30.71

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	41083-11-8
NORMAN SUSDAT
FDA SRS	V4YRQ367KE

Resources

Reference

CAS NUMBER

41083-11-8

NORMAN SUSDAT

FDA SRS

V4YRQ367KE

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-(TRICYCLOHEXYLSTANNYL)-1H-1,2,4-TRIAZOLE

Structure

Physicochemical Descriptors

Cross References