EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID9062483

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID9062483


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


InChI Key	XVJWWMHPPKXKRU-UHFFFAOYSA-N
Smiles	CC1(C)CC(CC(C)(C)N1[O])OC(=O)CCCCCCCCC(=O)OC1CC(C)(C)N([O])C(C)(C)C1
InChI	InChI=1S/C28H50N2O6/c1-25(2)17-21(18-26(3,4)29(25)33)35-23(31)15-13-11-9-10-12-14-16-24(32)36-22-19-27(5,6)30(34)28(7,8)20-22/h21-22H,9-20H2,1-8H3

InChI Key

XVJWWMHPPKXKRU-UHFFFAOYSA-N

Smiles

CC1(C)CC(CC(C)(C)N1[O])OC(=O)CCCCCCCCC(=O)OC1CC(C)(C)N([O])C(C)(C)C1

InChI

InChI=1S/C28H50N2O6/c1-25(2)17-21(18-26(3,4)29(25)33)35-23(31)15-13-11-9-10-12-14-16-24(32)36-22-19-27(5,6)30(34)28(7,8)20-22/h21-22H,9-20H2,1-8H3

Property Name	Value
Molecular Formula	C28H50N2O6
Molecular Weight	510.37
AlogP	6.21
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	11.0
Polar Surface Area	98.98
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C28H50N2O6

Molecular Weight

510.37

AlogP

6.21

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

11.0

Polar Surface Area

98.98

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	2516-92-9
NORMAN SUSDAT
PubChem	6451408

Resources

Reference

CAS NUMBER

2516-92-9

NORMAN SUSDAT

PubChem

6451408


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-PIPERIDINYLOXY, 4,4'-[1,10-DIOXO-1,10-DECANEDIYL)BIS(OXY)]BIS[2,2,6,6-TETRAMETHYL]-

Structure

Physicochemical Descriptors

Cross References