<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">1562</id>
  <title>T3D1558</title>
  <common-name>Tri-n-butylaluminum</common-name>
  <description>Tri-n-butylaluminum (C12H27Al) is an exogenous organometallic compound with an average molecular weight of 198.32 g/mol. It exists as a liquid at room temperature. Tri-n-butylaluminum belongs to the organoaluminium compounds, a subclass of organo-post-transition metal compounds within the organic compounds.

The compound has been recorded in sources such as antennas in electrical and electronic equipment and drinking water, with oral exposure routes noted. Regarding biological interactions, aluminum can interact with estrogen receptors (ESR1), which may increase the expression of estrogen-related genes and contribute to the progression of breast cancer. Additionally, certain aluminum salts can activate the NALP3 inflammasome to induce immune responses and the production of interleukins. Aluminum also binds with dietary phosphorus, impairing gastrointestinal absorption and leading to rickets and osteomalacia, a softening of the bones caused by defective bone mineralization.</description>
  <cas>16-70-7</cas>
  <pubchem-id>357194</pubchem-id>
  <chemical-formula>C12H27Al</chemical-formula>
  <weight>502.164110</weight>
  <appearance>Colorless liquid.</appearance>
  <melting-point></melting-point>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility></solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure>Oral (L739) ; inhalation (L739)</route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity>The main target organs of aluminum are the central nervous system and bone. Aluminum binds with dietary phosphorus and impairs gastrointestinal absorption of phosphorus. The decreased phosphate body burden results in osteomalacia (softening of the bones due to defective bone mineralization) and rickets. Aluminum's neurotoxicity is believed to involve several mechanisms. Changes in cytoskeletal protein functions as a results of altered phosphorylation, proteolysis, transport, and synthesis are believed to be one cause. Aluminum may induce neurobehavioral effects by affecting permeability of the blood-brain barrier, cholinergic activity, signal transduction pathways, lipid peroxidation, and impair neuronal glutamate nitric oxide-cyclic GMP pathway, as well as interfere with metabolism of essential trace elements because of similar coordination chemistries and consequent competitive interactions. It has been suggested that aluminum's interaction with estrogen receptors increases the expression of estrogen-related genes and thereby contributes to the progression of breast cancer (A235), but studies have not been able to establish a clear link between aluminum and increased risk of breast cancer (A15468). Certain aluminum salts induce immune responses by activating inflammasomes. (L739, A235, A236)</mechanism-of-toxicity>
  <metabolism>Aluminum is poorly absorbed following either oral or inhalation exposure and is essentially not absorbed dermally. The bioavailability of aluminum is strongly influenced by the aluminum compound and the presence of dietary constituents which can complex with aluminum and enhance or inhibit its absorption. Aluminum binds to various ligands in the blood and distributes to every organ, with highest concentrations found in bone and lung tissues. In living organisms, aluminum is believed to exist in four different forms: as free ions, as low-molecular-weight complexes, as physically bound macromolecular complexes, and as covalently bound macromolecular complexes. Absorbed aluminum is excreted principally in the urine and, to a lesser extent, in the bile, while unabsorbed aluminum is excreted in the faeces. (L739)</metabolism>
  <toxicity nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity>Not listed by IARC. IARC classified aluminum production as carcinogenic to humans (Group 1), but did not implicate aluminum itself as a human carcinogen. (L135) A link between use of aluminum-containing antiperspirants and increased risk of breast cancer has been proposed (A235), but studies have not been able to establish a clear link (A15468).</carcinogenicity>
  <use-source nil="true"/>
  <min-risk-level>Intermediate Oral: 1.0 mg/kg/day (L134) 
Chronic Oral: 1.0 mg/kg/day (L134)</min-risk-level>
  <health-effects>Aluminum targets the nervous system and causes decreased nervous system performance and is associated with altered function of the blood-brain barrier. The accumulation of aluminum in the body may cause bone or brain diseases. High levels of aluminum have been linked to Alzheimer's disease. A small percentage of people are allergic to aluminium and experience contact dermatitis, digestive disorders, vomiting or other symptoms upon contact or ingestion of products containing aluminium. (L739, L740)</health-effects>
  <symptoms>Inhalating aluminum dust causes coughing and abnormal chest X-rays. A small percentage of people are allergic to aluminium and experience contact dermatitis, digestive disorders, vomiting or other symptoms upon contact or ingestion of products containing aluminium. (L739, L740)</symptoms>
  <treatment nil="true"/>
  <created-at type="dateTime">2009-06-19T21:58:57Z</created-at>
  <updated-at type="dateTime">2026-08-22T10:05:33Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C01000</kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id>16707</chebi-id>
  <biocyc-id></biocyc-id>
  <ctd-id nil="true"/>
  <stitch-id>Tri-n-butylaluminum</stitch-id>
  <drugbank-id nil="true"/>
  <pdb-id nil="true"/>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CCCC[Al](CCCC)CCCC</moldb-smiles>
  <moldb-formula>C12H27Al</moldb-formula>
  <moldb-inchi>InChI=1S/3C4H9.Al/c3*1-3-4-2;/h3*1,3-4H2,2H3;</moldb-inchi>
  <moldb-inchikey>SQBBHCOIQXKPHL-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">198.3243</moldb-average-mass>
  <moldb-mono-mass type="decimal">198.192814305</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Liquid</state>
  <logp>4.4</logp>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id nil="true"/>
  <structure-image-file-name nil="true"/>
  <structure-image-content-type nil="true"/>
  <structure-image-file-size type="integer" nil="true"/>
  <structure-image-updated-at type="dateTime" nil="true"/>
  <biodb-id nil="true"/>
  <synthesis-reference></synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM001326</chemdb-id>
  <dsstox-id nil="true"/>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00081598</susdat-id>
  <iupac>tributylalumane</iupac>
  <moldb-polar-surface-area>0</moldb-polar-surface-area>
  <moldb-refractivity>58.415699999999994</moldb-refractivity>
  <moldb-polarizability>27.008885033500746</moldb-polarizability>
  <moldb-rotatable-bond-count>9</moldb-rotatable-bond-count>
  <moldb-acceptor-count>0</moldb-acceptor-count>
  <moldb-donor-count>0</moldb-donor-count>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic nil="true"/>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>0</moldb-number-of-rings>
  <moldb-alogps-logp>7.15</moldb-alogps-logp>
  <moldb-alogps-logs>-6.08</moldb-alogps-logs>
  <moldb-alogps-solubility>1.65e-04 g/l</moldb-alogps-solubility>
  <kingdom>Organic compounds</kingdom>
  <superklass>Organometallic compounds</superklass>
  <klass>Organo-post-transition metal compounds</klass>
  <subklass>Organoaluminium compounds</subklass>
  <paper-count type="integer">0</paper-count>
  <sync-id>CED0057983</sync-id>
  <structure-inchikey>SQBBHCOIQXKPHL-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>800000000000000000800000000000000000000000000000100000000000000000000003000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000020000000000000000000000000004000000000000000000000000000000000000040000000000000000000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000000000000000000000000000000000000040000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000000</structure-fingerprint>
  <structure-pattern-fingerprint>20000000000000000200000000000000500000000004000000004400000000080000000000104000000000420000000041000000044300020000084110000000010000180000000420000000000004000000200000420000000000c2000000000020000000000400000082000001000000000110800100010000200400000044000000800000008080000100400024400000000000800000000000801000000004000000008000004200002c0000000000800000000000000020000000004040000000080000000000200000000000000400010000000080000000000080000000000000000002000200000000010004000000000000050000000</structure-pattern-fingerprint>
  <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAANAAAADAAAAIABBgBgAAAAAQMGAGAAAAAC
AgYAYAAAAAICBgBgAAAAAgINICgAAAADAwYAYAAAAAICBgBgAAAAAgIGAGAA
AAACAgYAYAAAAAEDBgBgAAAAAgIGAGAAAAACAgYAYAAAAAICBgBgAAAAAQML
AAEAAQIAAgMAAwQABAUABQYABgcABwgABAkACQoACgsACwwAQgAAAAAXBAAA
AAAAAAAW
</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T04:00:07Z</structure-indexed-at>
</compound>
