EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40964213

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40964213


InChI Key	CPBQBOCHNODNFX-UHFFFAOYSA-N
Smiles	O=C(OCC1OC(OC1)(C)C)C=2C=CC=CC2N
InChI	InChI=1/C13H17NO4/c1-13(2)17-8-9(18-13)7-16-12(15)10-5-3-4-6-11(10)14/h3-6,9H,7-8,14H2,1-2H3

InChI Key

CPBQBOCHNODNFX-UHFFFAOYSA-N

Smiles

O=C(OCC1OC(OC1)(C)C)C=2C=CC=CC2N

InChI

InChI=1/C13H17NO4/c1-13(2)17-8-9(18-13)7-16-12(15)10-5-3-4-6-11(10)14/h3-6,9H,7-8,14H2,1-2H3

Property Name	Value
Molecular Formula	C13H17NO4
Molecular Weight	251.12
AlogP	1.58
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	70.78
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H17NO4

Molecular Weight

251.12

AlogP

1.58

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

70.78

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	4934-23-0
NORMAN SUSDAT
PubChem	107357

Resources

Reference

CAS NUMBER

4934-23-0

NORMAN SUSDAT

PubChem

107357


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-DIMETHYL-1,3-DIOXOLAN-4-YL)METHYL ANTHRANILATE

Structure

Physicochemical Descriptors

Cross References