EcoDrugPlus


Keyword(s):	Surfactants ; Plastic additives ; Food Contact Chemicals
Molecule Category	Free-form
UNII	93TWS7F2GX

Keyword(s):

Surfactants ; Plastic additives ; Food Contact Chemicals

Molecule Category

Free-form

UNII

93TWS7F2GX


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


InChI Key	UHUSDOQQWJGJQS-UHFFFAOYSA-N
Smiles	O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)CO)CCCCCCCCCCCCCCCCC
InChI	InChI=1/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3

InChI Key

UHUSDOQQWJGJQS-UHFFFAOYSA-N

Smiles

O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)CO)CCCCCCCCCCCCCCCCC

InChI

InChI=1/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3

Property Name	Value
Molecular Formula	C39H76O5
Molecular Weight	624.57
AlogP	11.96
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	36.0
Polar Surface Area	72.83
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C39H76O5

Molecular Weight

624.57

AlogP

11.96

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

36.0

Polar Surface Area

72.83

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	51063-97-9
NORMAN SUSDAT
FDA SRS	93TWS7F2GX
PubChem	102615

Resources

Reference

CAS NUMBER

51063-97-9

NORMAN SUSDAT

FDA SRS

93TWS7F2GX

PubChem

102615


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).

1,2-DISTEAROYL-RAC-GLYCEROL

Structure

Physicochemical Descriptors

Cross References