EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
EPA CompTox	DTXSID2064735

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

EPA CompTox

DTXSID2064735


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	IYAYDWLKTPIEDC-UHFFFAOYSA-N
Smiles	OCCN(CCO)CCC[Si](OCC)(OCC)OCC
InChI	InChI=1/C13H31NO5Si/c1-4-17-20(18-5-2,19-6-3)13-7-8-14(9-11-15)10-12-16/h15-16H,4-13H2,1-3H3

InChI Key

IYAYDWLKTPIEDC-UHFFFAOYSA-N

Smiles

OCCN(CCO)CCC[Si](OCC)(OCC)OCC

InChI

InChI=1/C13H31NO5Si/c1-4-17-20(18-5-2,19-6-3)13-7-8-14(9-11-15)10-12-16/h15-16H,4-13H2,1-3H3

Property Name	Value
Molecular Formula	C13H31NO5Si
Molecular Weight	309.2
AlogP	0.71
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	71.39
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C13H31NO5Si

Molecular Weight

309.2

AlogP

0.71

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

71.39

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	7538-44-5
NORMAN SUSDAT
PubChem	82038

Resources

Reference

CAS NUMBER

7538-44-5

NORMAN SUSDAT

PubChem

82038


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).

2,2'-[[3-(TRIETHOXYSILYL)PROPYL]IMINO]BISETHANOL

Structure

Physicochemical Descriptors

Cross References