EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	372T2944C0
EPA CompTox	DTXSID4045680

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

372T2944C0

EPA CompTox

DTXSID4045680


InChI Key	SGOOQMRIPALTEL-UHFFFAOYSA-N
Smiles	CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1
InChI	InChI=1S/C18H16N2O3/c1-19(12-8-4-3-5-9-12)17(22)15-16(21)13-10-6-7-11-14(13)20(2)18(15)23/h3-11,21H,1-2H3

InChI Key

SGOOQMRIPALTEL-UHFFFAOYSA-N

Smiles

CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1

InChI

InChI=1S/C18H16N2O3/c1-19(12-8-4-3-5-9-12)17(22)15-16(21)13-10-6-7-11-14(13)20(2)18(15)23/h3-11,21H,1-2H3

Property Name	Value
Molecular Formula	C18H16N2O3
Molecular Weight	308.12
AlogP	2.52
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	62.54
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H16N2O3

Molecular Weight

308.12

AlogP

2.52

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

62.54

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	84088-42-6
NORMAN SUSDAT
FDA SRS	372T2944C0
PubChem	54676478

Resources

Reference

CAS NUMBER

84088-42-6

NORMAN SUSDAT

FDA SRS

372T2944C0

PubChem

54676478

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...

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

Last update: Monday, 3 November 2025

ROQUINIMEX

Structure

Physicochemical Descriptors

Cross References