EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D98432ZJPA
EPA CompTox	DTXSID5027518

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D98432ZJPA

EPA CompTox

DTXSID5027518


InChI Key	MYWQGROTKMBNKN-UHFFFAOYSA-N
Smiles	CCCCO[Al](OCCCC)OCCCC
InChI	InChI=1/3C4H9O.Al/c31-2-3-4-5;/h32-4H2,1H3;/q3*-1;+3/rC12H27AlO3/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3

InChI Key

MYWQGROTKMBNKN-UHFFFAOYSA-N

Smiles

CCCCO[Al](OCCCC)OCCCC

InChI

InChI=1/3C4H9O.Al/c3*1-2-3-4-5;/h3*2-4H2,1H3;/q3*-1;+3/rC12H27AlO3/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3

Property Name	Value
Molecular Formula	C4H10O.1/3Al
Molecular Weight	246.18
AlogP	3.42
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	12.0
Polar Surface Area	27.69
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C4H10O.1/3Al

Molecular Weight

246.18

AlogP

3.42

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

12.0

Polar Surface Area

27.69

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	3085-30-1
NORMAN SUSDAT
FDA SRS	D98432ZJPA

Resources

Reference

CAS NUMBER

3085-30-1

NORMAN SUSDAT

FDA SRS

D98432ZJPA

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 TRIBUTANOLATE

Structure

Physicochemical Descriptors

Cross References