EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6RO6GA6RP3
EPA CompTox	DTXSID8059500

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6RO6GA6RP3

EPA CompTox

DTXSID8059500


InChI Key	WPTCSQBWLUUYDV-UHFFFAOYSA-N
Smiles	N=1C(=CC=C2C=CC=CC12)C3=NC4=CC=CC=C4C=C3
InChI	InChI=1/C18H12N2/c1-3-7-15-13(5-1)9-11-17(19-15)18-12-10-14-6-2-4-8-16(14)20-18/h1-12H

InChI Key

WPTCSQBWLUUYDV-UHFFFAOYSA-N

Smiles

N=1C(=CC=C2C=CC=CC12)C3=NC4=CC=CC=C4C=C3

InChI

InChI=1/C18H12N2/c1-3-7-15-13(5-1)9-11-17(19-15)18-12-10-14-6-2-4-8-16(14)20-18/h1-12H

Property Name	Value
Molecular Formula	C18H12N2
Molecular Weight	256.1
AlogP	4.45
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	25.78
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H12N2

Molecular Weight

256.1

AlogP

4.45

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

25.78

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	119-91-5
NORMAN SUSDAT
FDA SRS	6RO6GA6RP3
PubChem	8412

Resources

Reference

CAS NUMBER

119-91-5

NORMAN SUSDAT

FDA SRS

6RO6GA6RP3

PubChem

8412

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

2,2'-BIQUINOLYL

Structure

Physicochemical Descriptors

Cross References