EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8TC5JY9BCV
EPA CompTox	DTXSID5073329

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8TC5JY9BCV

EPA CompTox

DTXSID5073329


InChI Key	AGSMIWJKNRFJRL-UHFFFAOYSA-M
Smiles	ClC=1C(Cl)=C(Cl)C(O[Sn](CCCC)(CCCC)CCCC)=C(Cl)C1Cl
InChI	InChI=1/C6HCl5O.3C4H9.Sn/c7-1-2(8)4(10)6(12)5(11)3(1)9;31-3-4-2;/h12H;31,3-4H2,2H3;/q;;;;+1/p-1/rC18H27Cl5OSn/c1-4-7-10-25(11-8-5-2,12-9-6-3)24-18-16(22)14(20)13(19)15(21)17(18)23/h4-12H2,1-3H3

InChI Key

AGSMIWJKNRFJRL-UHFFFAOYSA-M

Smiles

ClC=1C(Cl)=C(Cl)C(O[Sn](CCCC)(CCCC)CCCC)=C(Cl)C1Cl

InChI

InChI=1/C6HCl5O.3C4H9.Sn/c7-1-2(8)4(10)6(12)5(11)3(1)9;3*1-3-4-2;/h12H;3*1,3-4H2,2H3;/q;;;;+1/p-1/rC18H27Cl5OSn/c1-4-7-10-25(11-8-5-2,12-9-6-3)24-18-16(22)14(20)13(19)15(21)17(18)23/h4-12H2,1-3H3

Property Name	Value
Molecular Formula	C18H27Cl5OSn
Molecular Weight	553.95
AlogP	9.68
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	9.23
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H27Cl5OSn

Molecular Weight

553.95

AlogP

9.68

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

9.23

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	3644-38-0
NORMAN SUSDAT
FDA SRS	8TC5JY9BCV

Resources

Reference

CAS NUMBER

3644-38-0

NORMAN SUSDAT

FDA SRS

8TC5JY9BCV

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

TRIBUTYL(PENTACHLOROPHENOXY)STANNANE

Structure

Physicochemical Descriptors

Cross References