EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	6DP9L7516L
EPA CompTox	DTXSID201027201

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

6DP9L7516L

EPA CompTox

DTXSID201027201


InChI Key	TVIVIEFSHFOWTE-UHFFFAOYSA-K
Smiles	[Al+3].[O-]c1cccc2cccnc12.[O-]c3cccc4cccnc34.[O-]c5cccc6cccnc56
InChI	InChI=1/3C9H7NO.Al/c311-8-5-1-3-7-4-2-6-10-9(7)8;/h31-6,11H;/q;;;+3/p-3

InChI Key

TVIVIEFSHFOWTE-UHFFFAOYSA-K

Smiles

[Al+3].[O-]c1cccc2cccnc12.[O-]c3cccc4cccnc34.[O-]c5cccc6cccnc56

InChI

InChI=1/3C9H7NO.Al/c3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h3*1-6,11H;/q;;;+3/p-3

Property Name	Value
Molecular Formula	C27H18AlN3O3
Molecular Weight	459.12
AlogP	3.54
Hydrogen Bond Acceptor	6.0
Polar Surface Area	107.85
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C27H18AlN3O3

Molecular Weight

459.12

AlogP

3.54

Hydrogen Bond Acceptor

6.0

Polar Surface Area

107.85

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	2085-33-8
NORMAN SUSDAT
FDA SRS	6DP9L7516L
PubChem	16683111
ChemSpider	81796.0

Resources

Reference

CAS NUMBER

2085-33-8

NORMAN SUSDAT

FDA SRS

6DP9L7516L

PubChem

16683111

ChemSpider

81796.0

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

ALUMINIUM TRIS(QUINOLIN-8-OLATE)

Structure

Physicochemical Descriptors

Cross References