EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form

Keyword(s):

Human Metabolites

Molecule Category

Salt-form


InChI Key	GBVHWVQKJWLJKO-UHFFFAOYSA-M
Smiles	CCCCCCCCCCCC(=O)[O-].CCC[Sn+](CCC)CCC
InChI	InChI=1/C12H24O2.3C3H7.Sn/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;31-3-2;/h2-11H2,1H3,(H,13,14);31,3H2,2H3;/q;;;;+1/p-1/rC12H24O2.C9H21Sn/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-4-7-10(8-5-2)9-6-3/h2-11H2,1H3,(H,13,14);4-9H2,1-3H3/q;+1/p-1

InChI Key

GBVHWVQKJWLJKO-UHFFFAOYSA-M

Smiles

CCCCCCCCCCCC(=O)[O-].CCC[Sn+](CCC)CCC

InChI

InChI=1/C12H24O2.3C3H7.Sn/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;3*1-3-2;/h2-11H2,1H3,(H,13,14);3*1,3H2,2H3;/q;;;;+1/p-1/rC12H24O2.C9H21Sn/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-4-7-10(8-5-2)9-6-3/h2-11H2,1H3,(H,13,14);4-9H2,1-3H3/q;+1/p-1

Property Name	Value
Molecular Formula	C21H44O2Sn
Molecular Weight	448.24
AlogP	6.37
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	16.0
Polar Surface Area	40.13
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H44O2Sn

Molecular Weight

448.24

AlogP

6.37

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

16.0

Polar Surface Area

40.13

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	57808-37-4
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

57808-37-4

NORMAN SUSDAT

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

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Structure

Physicochemical Descriptors

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