EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID0064541

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID0064541


InChI Key	MECFLMNXIXDIOF-UHFFFAOYSA-L
Smiles	[Zn++].CCCCOP(=S)([S-])OCCCC.CCCCOP(=S)([S-])OCCCC
InChI	InChI=1S/C8H19O2PS2/c1-3-5-7-9-11(12,13)10-8-6-4-2/h3-8H2,1-2H3,(H,12,13)

InChI Key

MECFLMNXIXDIOF-UHFFFAOYSA-L

Smiles

[Zn++].CCCCOP(=S)([S-])OCCCC.CCCCOP(=S)([S-])OCCCC

InChI

InChI=1S/C8H19O2PS2/c1-3-5-7-9-11(12,13)10-8-6-4-2/h3-8H2,1-2H3,(H,12,13)

Property Name	Value
Molecular Formula	C8H19O2P1S2
Molecular Weight	242.06
AlogP	3.77
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	18.46
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H19O2P1S2

Molecular Weight

242.06

AlogP

3.77

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

18.46

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	6990-43-8
NORMAN SUSDAT
PubChem	81470
ChemSpider	21172637.0

Resources

Reference

CAS NUMBER

6990-43-8

NORMAN SUSDAT

PubChem

81470

ChemSpider

21172637.0


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

ZINC, BIS(O,O-DIBUTYL PHOSPHORODITHIOATO-.KAPPA.S,.KAPPA.S')-, (T-4)-

Structure

Physicochemical Descriptors

Cross References