EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	80EHD8I43D
EPA CompTox	DTXSID30890496

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

80EHD8I43D

EPA CompTox

DTXSID30890496


InChI Key	WCOATMADISNSBV-UHFFFAOYSA-K
Smiles	CC(=O)[O-].CC(=O)[O-].O[Al+2]
InChI	InChI=1S/3C2H4O2.Al/c31-2(3)4;/h31H3,(H,3,4);/q;;;+3/p-3

InChI Key

WCOATMADISNSBV-UHFFFAOYSA-K

Smiles

CC(=O)[O-].CC(=O)[O-].O[Al+2]

InChI

InChI=1S/3C2H4O2.Al/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3

Property Name	Value
Molecular Formula	C6H9AlO6
Molecular Weight	204.02
AlogP	-4.11
Hydrogen Bond Acceptor	6.0
Polar Surface Area	120.39
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C6H9AlO6

Molecular Weight

204.02

AlogP

-4.11

Hydrogen Bond Acceptor

6.0

Polar Surface Area

120.39

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	139-12-8
NORMAN SUSDAT
FDA SRS	80EHD8I43D
PubChem	8757
ChemSpider	8427.0

Resources

Reference

CAS NUMBER

139-12-8

NORMAN SUSDAT

FDA SRS

80EHD8I43D

PubChem

8757

ChemSpider

8427.0

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

ACETIC ACID, ALUMINUM SALT (3:1)

Structure

Physicochemical Descriptors

Cross References