OpenMRA DB
Summary
| Substance name | aluminum;tetradecanoate | |
|---|---|---|
| CAS Number | 80-05-7 | |
| Molecular weight (g/mol) | 228.291 | |
| SMILES | CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O | |
| Chemical Function | Antioxidant; Binder; Catalyst; Flame retardant; Hardener; Monomers; No specific technical function | |
| GHS classification | H317; H318; H335; H360; H361; H411 | |
Substance information
| Substance Name | aluminum;tetradecanoate | |
|---|---|---|
| CAS Number | 80-05-7 | |
| SMILES | CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O | |
| Chemical Function | Antioxidant; Binder; Catalyst; Flame retardant; Hardener; Monomers; No specific technical function | |
| GHS classification | H317; H318; H335; H360; H361; H411 | |
| GHS descriptions | H317: May cause an allergic skin reaction [Warning Sensitization, Skin]; H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]; H335: May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]; H360: May damage fertility or the unborn child [Danger Reproductive toxicity]; H361: Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]; H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (EXPERIMENTAL value) | |
|---|---|---|
| Developmental Toxicity | Toxicant (GOOD reliability) | |
| Carcinogenicity | NON-Carcinogen (EXPERIMENTAL value) | |
| Acute Toxicity (LD50) | 829.01 mg/Kg (EXPERIMENTAL value) | |
| Skin Sensitization | Sensitizer (MODERATE reliability) | |
| Skin Irritation | Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | Active (EXPERIMENTAL value) | |
| Androgen Receptor-mediated effect | Active (EXPERIMENTAL value) | |
| Thyroid Receptor Alpha effect | Inactive (GOOD reliability) | |
| Thyroid Receptor Beta effect | Inactive (GOOD reliability) | |
| GlucocorticoidReceptor | Inactive (GOOD reliability) | |
| Thyroperoxidase Inhibitory Activity | HSE (MODERATE reliability) | |
| Endocrine Disruptor activity screening | Active | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 8.01 mg/L (EXPERIMENTAL value) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 4.66 mg/L (EXPERIMENTAL value) | |
| Daphnia Magna LC50 48h (EPA) | 12.84 mg/L (EXPERIMENTAL value) | |
| Algae Acute (EC50) Toxicity | 4.79 mg/L (EXPERIMENTAL value) | |
| Fish Chronic (NOEC) Toxicity | 0.0442 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 4.61 mg/L (EXPERIMENTAL value) | |
| Algae Chronic (NOEC) Toxicity | 0.3191 mg/L (EXPERIMENTAL value) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (LOW reliability) | |
| Earthworm Toxicity | -2.699 (EXPERIMENTAL value) | |
| Zebrafish embryo AC50 | 10518.63 ug/L (EXPERIMENTAL value) | |
Physical-Chemical Property
| LogP model | 3.32 (EXPERIMENTAL value) | |
|---|---|---|
| Water solubility | 120.09 mg/L (EXPERIMENTAL value) | |
| Vapour Pressure | -8.6649 (LOW reliability) | |
| Melting Point | 156 °C (EXPERIMENTAL value) | |
| Hydrolysis | 0.442 (LOW reliability) | |
| Henry's Law | -6.9006 log atm-m3/mole (LOW reliability) | |
| KOA model | 8.3801 log units (LOW reliability) | |
| KOC model | 3.1578 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 439.0664490870399 | |
|---|---|---|
| NumHAcceptors | 2.0 | |
| NumHDonors | 2.0 | |
| FractionCSP3 | 0.2 | |
| NumHeteroatoms | 2.0 | |
| NumRotatableBonds | 2.0 | |
| TPSA | 40.46 | |
| MolLogP | 3.423700000000002 | |
| MolWt | 228.291 | |
| ExactMolWt | 228.115029752 | |
| HeavyAtomCount | 17.0 | |
| HeavyAtomMolWt | 212.163 | |
| NumAromaticRings | 2.0 | |
KRICT