EcoDrugPlus


Keyword(s):	Surfactants
Molecule Category	Free-form
UNII	R7P33H2T7C
EPA CompTox	DTXSID50892078

Keyword(s):

Surfactants

Molecule Category

Free-form

UNII

R7P33H2T7C

EPA CompTox

DTXSID50892078


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


InChI Key	JEJLGIQLPYYGEE-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC
InChI	InChI=1/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3

InChI Key

JEJLGIQLPYYGEE-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3

Property Name	Value
Molecular Formula	C35H68O5
Molecular Weight	568.51
AlogP	10.4
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	32.0
Polar Surface Area	72.83
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C35H68O5

Molecular Weight

568.51

AlogP

10.4

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

32.0

Polar Surface Area

72.83

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	40290-32-2
NORMAN SUSDAT
FDA SRS	R7P33H2T7C

Resources

Reference

CAS NUMBER

40290-32-2

NORMAN SUSDAT

FDA SRS

R7P33H2T7C


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-DIPALMITIN

Structure

Physicochemical Descriptors

Cross References