EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30173458

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30173458


InChI Key	FELGAPTYPKHPJC-UHFFFAOYSA-N
Smiles	COc1c(O)ccc(c1)C(=O)COC(=O)c1cccnc1
InChI	InChI=1S/C15H13NO5/c1-20-14-7-10(4-5-12(14)17)13(18)9-21-15(19)11-3-2-6-16-8-11/h2-8,17H,9H2,1H3

InChI Key

FELGAPTYPKHPJC-UHFFFAOYSA-N

Smiles

COc1c(O)ccc(c1)C(=O)COC(=O)c1cccnc1

InChI

InChI=1S/C15H13NO5/c1-20-14-7-10(4-5-12(14)17)13(18)9-21-15(19)11-3-2-6-16-8-11/h2-8,17H,9H2,1H3

Property Name	Value
Molecular Formula	C15H13N1O5
Molecular Weight	287.08
AlogP	1.84
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	85.72
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C15H13N1O5

Molecular Weight

287.08

AlogP

1.84

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

85.72

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	19767-91-0
NORMAN SUSDAT
PubChem	88231
ChemSpider	79598.0

Resources

Reference

CAS NUMBER

19767-91-0

NORMAN SUSDAT

PubChem

88231

ChemSpider

79598.0

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

NICOTINIC ACID, 2-ESTER WITH 2,4'-DIHYDROXY-3'-METHOXYACETOPHENONE

Structure

Physicochemical Descriptors

Cross References