EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0NL78157RR
EPA CompTox	DTXSID00164575

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0NL78157RR

EPA CompTox

DTXSID00164575


InChI Key	KVPUDAXRVGUATI-UHFFFAOYSA-N
Smiles	COc1ccccc1OC(=O)c1cnccc1
InChI	InChI=1S/C13H11NO3/c1-16-11-6-2-3-7-12(11)17-13(15)10-5-4-8-14-9-10/h2-9H,1H3

InChI Key

KVPUDAXRVGUATI-UHFFFAOYSA-N

Smiles

COc1ccccc1OC(=O)c1cnccc1

InChI

InChI=1S/C13H11NO3/c1-16-11-6-2-3-7-12(11)17-13(15)10-5-4-8-14-9-10/h2-9H,1H3

Property Name	Value
Molecular Formula	C13H11N1O3
Molecular Weight	229.07
AlogP	2.31
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	48.42
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H11N1O3

Molecular Weight

229.07

AlogP

2.31

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

48.42

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	15057-98-4
NORMAN SUSDAT
FDA SRS	0NL78157RR
PubChem	84772
ChemSpider	76475.0

Resources

Reference

CAS NUMBER

15057-98-4

NORMAN SUSDAT

FDA SRS

0NL78157RR

PubChem

84772

ChemSpider

76475.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

GUAIACOL NICOTINATE

Structure

Physicochemical Descriptors

Cross References