EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID00888986

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID00888986


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


InChI Key	GQWNQYFZCNNYOI-UHFFFAOYSA-N
Smiles	CCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCC(O)CCCCCC
InChI	InChI=1S/C30H60N2O3/c1-3-5-7-9-12-16-20-24-29(34)31-26-27-32-30(35)25-21-17-14-11-10-13-15-19-23-28(33)22-18-8-6-4-2/h28,33H,3-27H2,1-2H3,(H,31,34)(H,32,35)

InChI Key

GQWNQYFZCNNYOI-UHFFFAOYSA-N

Smiles

CCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCC(O)CCCCCC

InChI

InChI=1S/C30H60N2O3/c1-3-5-7-9-12-16-20-24-29(34)31-26-27-32-30(35)25-21-17-14-11-10-13-15-19-23-28(33)22-18-8-6-4-2/h28,33H,3-27H2,1-2H3,(H,31,34)(H,32,35)

Property Name	Value
Molecular Formula	C30H60N2O3
Molecular Weight	496.46
AlogP	9.27
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	27.0
Polar Surface Area	85.41
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C30H60N2O3

Molecular Weight

496.46

AlogP

9.27

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

27.0

Polar Surface Area

85.41

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	146781-64-8
NORMAN SUSDAT
PubChem	89572455

Resources

Reference

CAS NUMBER

146781-64-8

NORMAN SUSDAT

PubChem

89572455


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).

12-HYDROXY-N-[2-[1-OXYDECYL)AMINO]ETHYL]OCTADECANAMIDE

Structure

Physicochemical Descriptors

Cross References