EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BN07PB44IV
EPA CompTox	DTXSID3046245

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BN07PB44IV

EPA CompTox

DTXSID3046245


InChI Key	RVYGVBZGSFLJKH-UHFFFAOYSA-N
Smiles	CCCCCCOC(=O)c1cccnc1
InChI	InChI=1S/C12H17NO2/c1-2-3-4-5-9-15-12(14)11-7-6-8-13-10-11/h6-8,10H,2-5,9H2,1H3

InChI Key

RVYGVBZGSFLJKH-UHFFFAOYSA-N

Smiles

CCCCCCOC(=O)c1cccnc1

InChI

InChI=1S/C12H17NO2/c1-2-3-4-5-9-15-12(14)11-7-6-8-13-10-11/h6-8,10H,2-5,9H2,1H3

Property Name	Value
Molecular Formula	C12H17N1O2
Molecular Weight	207.13
AlogP	2.82
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	39.19
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H17N1O2

Molecular Weight

207.13

AlogP

2.82

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

39.19

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	23597-82-2
NORMAN SUSDAT
FDA SRS	BN07PB44IV
PubChem	90202
ChemSpider	81434.0

Resources

Reference

CAS NUMBER

23597-82-2

NORMAN SUSDAT

FDA SRS

BN07PB44IV

PubChem

90202

ChemSpider

81434.0

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

HEXYL NICOTINATE

Structure

Physicochemical Descriptors

Cross References