EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Free-form
UNII	7W1863PEH5
EPA CompTox	DTXSID4044905

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Free-form

UNII

7W1863PEH5

EPA CompTox

DTXSID4044905


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


InChI Key	WSGDRFHJFJRSFY-UHFFFAOYSA-N
Smiles	CC1(C)CC(=O)CC(C)(C)N1[O]
InChI	InChI=1S/C9H16NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h5-6H2,1-4H3

InChI Key

WSGDRFHJFJRSFY-UHFFFAOYSA-N

Smiles

CC1(C)CC(=O)CC(C)(C)N1[O]

InChI

InChI=1S/C9H16NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h5-6H2,1-4H3

Property Name	Value
Molecular Formula	C9H16N1O2
Molecular Weight	170.12
AlogP	1.55
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	0.0
Polar Surface Area	40.21
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H16N1O2

Molecular Weight

170.12

AlogP

1.55

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

0.0

Polar Surface Area

40.21

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	2896-70-0
NORMAN SUSDAT
FDA SRS	7W1863PEH5
PubChem	520789
ChemSpider	454261.0

Resources

Reference

CAS NUMBER

2896-70-0

NORMAN SUSDAT

FDA SRS

7W1863PEH5

PubChem

520789

ChemSpider

454261.0


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).

(2,2,6,6-TETRAMETHYL-4-OXOPIPERIDIN-1-YL)OXIDANYL

Structure

Physicochemical Descriptors

Cross References