EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4MP5GR4H9L
EPA CompTox	DTXSID40151803

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4MP5GR4H9L

EPA CompTox

DTXSID40151803


InChI Key	JTVSKASWNROQQF-UHFFFAOYSA-N
Smiles	CC1(C)Oc2ccc(cc2C(=C1)N3C=CC=CC3=O)C#N
InChI	InChI=1S/C17H14N2O2/c1-17(2)10-14(19-8-4-3-5-16(19)20)13-9-12(11-18)6-7-15(13)21-17/h3-10H,1-2H3

InChI Key

JTVSKASWNROQQF-UHFFFAOYSA-N

Smiles

CC1(C)Oc2ccc(cc2C(=C1)N3C=CC=CC3=O)C#N

InChI

InChI=1S/C17H14N2O2/c1-17(2)10-14(19-8-4-3-5-16(19)20)13-9-12(11-18)6-7-15(13)21-17/h3-10H,1-2H3

Property Name	Value
Molecular Formula	C17H14N2O2
Molecular Weight	278.11
AlogP	2.78
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	55.02
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H14N2O2

Molecular Weight

278.11

AlogP

2.78

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

55.02

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	117545-11-6
NORMAN SUSDAT
FDA SRS	4MP5GR4H9L

Resources

Reference

CAS NUMBER

117545-11-6

NORMAN SUSDAT

FDA SRS

4MP5GR4H9L

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

BIMAKALIM

Structure

Physicochemical Descriptors

Cross References