EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OS8SLN7588
EPA CompTox	DTXSID60201253

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OS8SLN7588

EPA CompTox

DTXSID60201253


InChI Key	MJNIRKGFUIUCQO-UHFFFAOYSA-N
Smiles	O=C(Nc1cc2cccnc2cc1)Nc1cc2cccnc2cc1
InChI	InChI=1S/C19H14N4O/c24-19(22-15-5-7-17-13(11-15)3-1-9-20-17)23-16-6-8-18-14(12-16)4-2-10-21-18/h1-12H,(H2,22,23,24)

InChI Key

MJNIRKGFUIUCQO-UHFFFAOYSA-N

Smiles

O=C(Nc1cc2cccnc2cc1)Nc1cc2cccnc2cc1

InChI

InChI=1S/C19H14N4O/c24-19(22-15-5-7-17-13(11-15)3-1-9-20-17)23-16-6-8-18-14(12-16)4-2-10-21-18/h1-12H,(H2,22,23,24)

Property Name	Value
Molecular Formula	C19H14N4O1
Molecular Weight	314.12
AlogP	4.43
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	66.91
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H14N4O1

Molecular Weight

314.12

AlogP

4.43

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

66.91

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	532-05-8
NORMAN SUSDAT
FDA SRS	OS8SLN7588
PubChem	68281
ChemSpider	61578.0

Resources

Reference

CAS NUMBER

532-05-8

NORMAN SUSDAT

FDA SRS

OS8SLN7588

PubChem

68281

ChemSpider

61578.0

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...

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

Last update: Monday, 3 November 2025

1,3-DI-6-QUINOLYLUREA

Structure

Physicochemical Descriptors

Cross References