EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BE9ATZ7VUW
EPA CompTox	DTXSID70240577

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BE9ATZ7VUW

EPA CompTox

DTXSID70240577


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


InChI Key	QXAWEIDCMROCDU-UHFFFAOYSA-N
Smiles	Cc1ncc(COC(=O)CCC(=O)O)c2c1OC(C)(C)OC2
InChI	InChI=1S/C15H19NO6/c1-9-14-11(8-21-15(2,3)22-14)10(6-16-9)7-20-13(19)5-4-12(17)18/h6H,4-5,7-8H2,1-3H3,(H,17,18)

InChI Key

QXAWEIDCMROCDU-UHFFFAOYSA-N

Smiles

Cc1ncc(COC(=O)CCC(=O)O)c2c1OC(C)(C)OC2

InChI

InChI=1S/C15H19NO6/c1-9-14-11(8-21-15(2,3)22-14)10(6-16-9)7-20-13(19)5-4-12(17)18/h6H,4-5,7-8H2,1-3H3,(H,17,18)

Property Name	Value
Molecular Formula	C15H19N1O6
Molecular Weight	309.12
AlogP	1.94
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	94.95
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C15H19N1O6

Molecular Weight

309.12

AlogP

1.94

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

94.95

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	94108-52-8
NORMAN SUSDAT
FDA SRS	BE9ATZ7VUW
PubChem	44149290
ChemSpider	21166758.0

Resources

Reference

CAS NUMBER

94108-52-8

NORMAN SUSDAT

FDA SRS

BE9ATZ7VUW

PubChem

44149290

ChemSpider

21166758.0


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).

((2,2,8-TRIMETHYL-4H-1,3-DIOXINO(4,5-C)PYRIDIN-5-YL)METHYL) HYDROGEN SUCCINATE

Structure

Physicochemical Descriptors

Cross References