EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60985783

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60985783


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


InChI Key	YNXNJJJLDKPZGZ-UHFFFAOYSA-N
Smiles	O=C(OCC1(C(=O)C=2C=CC=CC2C1=O)C=3C=CC=CC3)C=4C=NC=CC4
InChI	InChI=1/C22H15NO4/c24-19-17-10-4-5-11-18(17)20(25)22(19,16-8-2-1-3-9-16)14-27-21(26)15-7-6-12-23-13-15/h1-13H,14H2

InChI Key

YNXNJJJLDKPZGZ-UHFFFAOYSA-N

Smiles

O=C(OCC1(C(=O)C=2C=CC=CC2C1=O)C=3C=CC=CC3)C=4C=NC=CC4

InChI

InChI=1/C22H15NO4/c24-19-17-10-4-5-11-18(17)20(25)22(19,16-8-2-1-3-9-16)14-27-21(26)15-7-6-12-23-13-15/h1-13H,14H2

Property Name	Value
Molecular Formula	C22H15NO4
Molecular Weight	357.1
AlogP	3.26
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	73.33
Molecular species	None
Aromatic Rings	3.0
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H15NO4

Molecular Weight

357.1

AlogP

3.26

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

4.0

Polar Surface Area

73.33

Molecular species

None

Aromatic Rings

3.0

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	66972-35-8
NORMAN SUSDAT
PubChem	3017719

Resources

Reference

CAS NUMBER

66972-35-8

NORMAN SUSDAT

PubChem

3017719


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).

(2,3-DIHYDRO-1,3-DIOXO-2-PHENYL-1H-INDEN-2-YL)METHYL NICOTINATE

Structure

Physicochemical Descriptors

Cross References