EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID90873907

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID90873907


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


InChI Key	QECCQGLIYMMHCR-UHFFFAOYSA-N
Smiles	CCC(COCC1CO1)(COCC1CO1)COCC1CO1
InChI	InChI=1S/C15H26O6/c1-2-15(9-16-3-12-6-19-12,10-17-4-13-7-20-13)11-18-5-14-8-21-14/h12-14H,2-11H2,1H3

InChI Key

QECCQGLIYMMHCR-UHFFFAOYSA-N

Smiles

CCC(COCC1CO1)(COCC1CO1)COCC1CO1

InChI

InChI=1S/C15H26O6/c1-2-15(9-16-3-12-6-19-12,10-17-4-13-7-20-13)11-18-5-14-8-21-14/h12-14H,2-11H2,1H3

Property Name	Value
Molecular Formula	C15H26O6
Molecular Weight	302.17
AlogP	0.63
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	13.0
Polar Surface Area	65.28
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C15H26O6

Molecular Weight

302.17

AlogP

0.63

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

13.0

Polar Surface Area

65.28

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	3454-29-3
NORMAN SUSDAT
PubChem	103015
ChemSpider	93067.0

Resources

Reference

CAS NUMBER

3454-29-3

NORMAN SUSDAT

PubChem

103015

ChemSpider

93067.0


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).

1,1,1-TRIMETHYLOLPROPANE TRIGLYCIDYL ETHER

Structure

Physicochemical Descriptors

Cross References