EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y7C9AGJ739
EPA CompTox	DTXSID80170235

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y7C9AGJ739

EPA CompTox

DTXSID80170235


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


InChI Key	KPKNTUUIEVXMOH-UHFFFAOYSA-N
Smiles	C1COC2(CC[NH2+]CC2)O1
InChI	InChI=1S/C7H13NO2/c1-3-8-4-2-7(1)9-5-6-10-7/h8H,1-6H2

InChI Key

KPKNTUUIEVXMOH-UHFFFAOYSA-N

Smiles

C1COC2(CC[NH2+]CC2)O1

InChI

InChI=1S/C7H13NO2/c1-3-8-4-2-7(1)9-5-6-10-7/h8H,1-6H2

Property Name	Value
Molecular Formula	C7H13N1O2
Molecular Weight	143.09
AlogP	0.11
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	0.0
Polar Surface Area	30.49
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H13N1O2

Molecular Weight

143.09

AlogP

0.11

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

0.0

Polar Surface Area

30.49

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	177-11-7
NORMAN SUSDAT
FDA SRS	Y7C9AGJ739
PubChem	67435
ChemSpider	60760.0

Resources

Reference

CAS NUMBER

177-11-7

NORMAN SUSDAT

FDA SRS

Y7C9AGJ739

PubChem

67435

ChemSpider

60760.0


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).

1,4-DIOXA-8-AZASPIRO(4.5)DECANE

Structure

Physicochemical Descriptors

Cross References