EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R8HL9GKC8U
EPA CompTox	DTXSID2069367

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R8HL9GKC8U

EPA CompTox

DTXSID2069367


InChI Key	RGONNDWSVOCREF-UHFFFAOYSA-N
Smiles	CCCCCc1cnc(nc1)c1ccc(cc1)C#N
InChI	InChI=1S/C16H17N3/c1-2-3-4-5-14-11-18-16(19-12-14)15-8-6-13(10-17)7-9-15/h6-9,11-12H,2-5H2,1H3

InChI Key

RGONNDWSVOCREF-UHFFFAOYSA-N

Smiles

CCCCCc1cnc(nc1)c1ccc(cc1)C#N

InChI

InChI=1S/C16H17N3/c1-2-3-4-5-14-11-18-16(19-12-14)15-8-6-13(10-17)7-9-15/h6-9,11-12H,2-5H2,1H3

Property Name	Value
Molecular Formula	C16H17N3
Molecular Weight	251.14
AlogP	3.75
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	49.57
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H17N3

Molecular Weight

251.14

AlogP

3.75

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

49.57

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	59855-05-9
NORMAN SUSDAT
FDA SRS	R8HL9GKC8U
PubChem	108847
ChemSpider	97883.0

Resources

Reference

CAS NUMBER

59855-05-9

NORMAN SUSDAT

FDA SRS

R8HL9GKC8U

PubChem

108847

ChemSpider

97883.0

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

BENZONITRILE, 4-(5-PENTYL-2-PYRIMIDINYL)-

Structure

Physicochemical Descriptors

Cross References