EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6024703

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6024703


InChI Key	BEFRKDFWQCSRJO-UHFFFAOYSA-K
Smiles	O=C(OCCCCCC(C)C)CS[Sn](SCC(=O)OCCCCCC(C)C)(SCC(=O)OCCCCCC(C)C)CCCC
InChI	InChI=1/3C10H20O2S.C4H9.Sn/c31-9(2)6-4-3-5-7-12-10(11)8-13;1-3-4-2;/h39,13H,3-8H2,1-2H3;1,3-4H2,2H3;/q;;;;+3/p-3/rC34H66O6S3Sn/c1-8-9-25-44(41-26-32(35)38-22-16-10-13-19-29(2)3,42-27-33(36)39-23-17-11-14-20-30(4)5)43-28-34(37)40-24-18-12-15-21-31(6)7/h29-31H,8-28H2,1-7H3

InChI Key

BEFRKDFWQCSRJO-UHFFFAOYSA-K

Smiles

O=C(OCCCCCC(C)C)CS[Sn](SCC(=O)OCCCCCC(C)C)(SCC(=O)OCCCCCC(C)C)CCCC

InChI

InChI=1/3C10H20O2S.C4H9.Sn/c3*1-9(2)6-4-3-5-7-12-10(11)8-13;1-3-4-2;/h3*9,13H,3-8H2,1-2H3;1,3-4H2,2H3;/q;;;;+3/p-3/rC34H66O6S3Sn/c1-8-9-25-44(41-26-32(35)38-22-16-10-13-19-29(2)3,42-27-33(36)39-23-17-11-14-20-30(4)5)43-28-34(37)40-24-18-12-15-21-31(6)7/h29-31H,8-28H2,1-7H3

Property Name	Value
Molecular Formula	C34H66O6S3Sn
Molecular Weight	786.3
AlogP	10.2
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	30.0
Polar Surface Area	78.9
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C34H66O6S3Sn

Molecular Weight

786.3

AlogP

10.2

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

30.0

Polar Surface Area

78.9

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	25852-70-4
NORMAN SUSDAT
PubChem	14029259

Resources

Reference

CAS NUMBER

25852-70-4

NORMAN SUSDAT

PubChem

14029259

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

TRIISOOCTYL 2,2',2''-[(BUTYLSTANNYLIDYNE)TRIS(THIO)]TRIACETATE

Structure

Physicochemical Descriptors

Cross References