EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID101024654

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID101024654


InChI Key	KDFWKXZFYSRQSX-DHZHZOJOSA-N
Smiles	CCCCCC(/C=C/N1C=CN=C1)OC(=O)C2=CN=CC=C2
InChI	InChI=1S/C17H21N3O2/c1-2-3-4-7-16(8-11-20-12-10-19-14-20)22-17(21)15-6-5-9-18-13-15/h5-6,8-14,16H,2-4,7H2,1H3/b11-8+

InChI Key

KDFWKXZFYSRQSX-DHZHZOJOSA-N

Smiles

CCCCCC(/C=C/N1C=CN=C1)OC(=O)C2=CN=CC=C2

InChI

InChI=1S/C17H21N3O2/c1-2-3-4-7-16(8-11-20-12-10-19-14-20)22-17(21)15-6-5-9-18-13-15/h5-6,8-14,16H,2-4,7H2,1H3/b11-8+

Property Name	Value
Molecular Formula	C17H21N3O2
Molecular Weight	299.16
AlogP	3.55
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	8.0
Polar Surface Area	57.01
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H21N3O2

Molecular Weight

299.16

AlogP

3.55

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

8.0

Polar Surface Area

57.01

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	80614-21-7
NORMAN SUSDAT
PubChem	6441133
ChemSpider	4945348.0

Resources

Reference

CAS NUMBER

80614-21-7

NORMAN SUSDAT

PubChem

6441133

ChemSpider

4945348.0

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...

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Last update: Monday, 3 November 2025

(E)-3-IMIDAZOL-1-YL-1-PENTYLALLYL NICOTINATE

Structure

Physicochemical Descriptors

Cross References