EcoDrugPlus


Keyword(s):	Human Metabolites ; Food Contact Chemicals ; Drinking Water Chemicals
Molecule Category	Free-form
UNII	LR520BAM5V
EPA CompTox	DTXSID3044411

Keyword(s):

Human Metabolites ; Food Contact Chemicals ; Drinking Water Chemicals

Molecule Category

Free-form

UNII

LR520BAM5V

EPA CompTox

DTXSID3044411


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


InChI Key	NWHNXXMYEICZAT-UHFFFAOYSA-N
Smiles	CN1C(C)(C)CC(O)CC1(C)C
InChI	InChI=1S/C10H21NO/c1-9(2)6-8(12)7-10(3,4)11(9)5/h8,12H,6-7H2,1-5H3

InChI Key

NWHNXXMYEICZAT-UHFFFAOYSA-N

Smiles

CN1C(C)(C)CC(O)CC1(C)C

InChI

InChI=1S/C10H21NO/c1-9(2)6-8(12)7-10(3,4)11(9)5/h8,12H,6-7H2,1-5H3

Property Name	Value
Molecular Formula	C10H21N1O1
Molecular Weight	171.16
AlogP	1.63
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	0.0
Polar Surface Area	23.47
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H21N1O1

Molecular Weight

171.16

AlogP

1.63

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

0.0

Polar Surface Area

23.47

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	2403-89-6
NORMAN SUSDAT
FDA SRS	LR520BAM5V
PubChem	75472
ChemSpider	68001.0

Resources

Reference

CAS NUMBER

2403-89-6

NORMAN SUSDAT

FDA SRS

LR520BAM5V

PubChem

75472

ChemSpider

68001.0


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).

1,2,2,6,6-PENTAMETHYLPIPERIDIN-4-OL

Structure

Physicochemical Descriptors

Cross References