EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10229402

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10229402


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


InChI Key	HXTDELPHJPMEDJ-VXGBXAGGSA-N
Smiles	CC1CNCC(C)OCCOCCOCCO1
InChI	InChI=1S/C12H25NO4/c1-11-9-13-10-12(2)17-8-6-15-4-3-14-5-7-16-11/h11-13H,3-10H2,1-2H3/t11-,12-/m0/s1

InChI Key

HXTDELPHJPMEDJ-VXGBXAGGSA-N

Smiles

CC1CNCC(C)OCCOCCOCCO1

InChI

InChI=1S/C12H25NO4/c1-11-9-13-10-12(2)17-8-6-15-4-3-14-5-7-16-11/h11-13H,3-10H2,1-2H3/t11-,12-/m0/s1

Property Name	Value
Molecular Formula	C12H25N1O4
Molecular Weight	247.18
AlogP	0.43
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	0.0
Polar Surface Area	48.95
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H25N1O4

Molecular Weight

247.18

AlogP

0.43

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

0.0

Polar Surface Area

48.95

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	78946-84-6
NORMAN SUSDAT
PubChem	44152678
ChemSpider	21163263.0

Resources

Reference

CAS NUMBER

78946-84-6

NORMAN SUSDAT

PubChem

44152678

ChemSpider

21163263.0


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).

(11R,15R)-11,15-DIMETHYL-1,4,7,10-TETRAOXA-13-AZACYCLOPENTADECANE

Structure

Physicochemical Descriptors

Cross References

(11R*,15R*)-11,15-DIMETHYL-1,4,7,10-TETRAOXA-13-AZACYCLOPENTADECANE

Structure

Physicochemical Descriptors

Cross References

(11R,15R)-11,15-DIMETHYL-1,4,7,10-TETRAOXA-13-AZACYCLOPENTADECANE