EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90930024

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90930024


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


InChI Key	JQALNNOQTGZTJZ-UHFFFAOYSA-N
Smiles	OCN(C=1N=C(N=C(N1)N(COC)COC)N(COC)COC)COC
InChI	InChI=1/C14H28N6O6/c1-22-7-18(6-21)12-15-13(19(8-23-2)9-24-3)17-14(16-12)20(10-25-4)11-26-5/h21H,6-11H2,1-5H3

InChI Key

JQALNNOQTGZTJZ-UHFFFAOYSA-N

Smiles

OCN(C=1N=C(N=C(N1)N(COC)COC)N(COC)COC)COC

InChI

InChI=1/C14H28N6O6/c1-22-7-18(6-21)12-15-13(19(8-23-2)9-24-3)17-14(16-12)20(10-25-4)11-26-5/h21H,6-11H2,1-5H3

Property Name	Value
Molecular Formula	C14H28N6O6
Molecular Weight	376.21
AlogP	-0.74
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	114.77
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C14H28N6O6

Molecular Weight

376.21

AlogP

-0.74

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

114.77

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	13822-63-4
NORMAN SUSDAT
PubChem	83757

Resources

Reference

CAS NUMBER

13822-63-4

NORMAN SUSDAT

PubChem

83757


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).

[[4,6-BIS[BIS(METHOXYMETHYL)AMINO]-1,3,5-TRIAZIN-2-YL](METHOXYMETHYL)AMINO]METHANOL

Structure

Physicochemical Descriptors

Cross References