EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
UNII	262UT5L2G5
EPA CompTox	DTXSID0062056

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

UNII

262UT5L2G5

EPA CompTox

DTXSID0062056


InChI Key	PXRFIHSUMBQIOK-UHFFFAOYSA-L
Smiles	[Sn+4].CCCCCCCCC=C/CCCCCCCC(=O)[O-].CCCCCCCCC=C/CCCCCCCC(=O)[O-]
InChI	InChI=1/2C18H34O2.Sn/c21-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h29-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+4/p-2

InChI Key

PXRFIHSUMBQIOK-UHFFFAOYSA-L

Smiles

[Sn+4].CCCCCCCCC=C/CCCCCCCC(=O)[O-].CCCCCCCCC=C/CCCCCCCC(=O)[O-]

InChI

InChI=1/2C18H34O2.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+4/p-2

Property Name	Value
Molecular Formula	C36H66O4Sn
Molecular Weight	682.4
AlogP	9.17
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	30.0
Polar Surface Area	80.26
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C36H66O4Sn

Molecular Weight

682.4

AlogP

9.17

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

30.0

Polar Surface Area

80.26

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	1912-84-1
NORMAN SUSDAT
FDA SRS	262UT5L2G5
PubChem	15954
ChemSpider	78432316.0

Resources

Reference

CAS NUMBER

1912-84-1

NORMAN SUSDAT

FDA SRS

262UT5L2G5

PubChem

15954

ChemSpider

78432316.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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Structure

Physicochemical Descriptors

Cross References