OpenMRA DB
Summary
| Substance name | aluminum;1-phosphooxyethane | |
|---|---|---|
| CAS Number | 220610-55-9 | |
| Molecular weight (g/mol) | 227.26 | |
| SMILES | CCC1=C(C=CC(=N1)C)O.CC(C(=O)O)O | |
| Chemical Function | Softener and conditioner | |
| GHS classification | - | |
Substance information
| Substance Name | aluminum;1-phosphooxyethane | |
|---|---|---|
| CAS Number | 220610-55-9 | |
| SMILES | CCC1=C(C=CC(=N1)C)O.CC(C(=O)O)O | |
| Chemical Function | Softener and conditioner | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (MODERATE reliability) | |
| Carcinogenicity | Carcinogen (MODERATE reliability) | |
| Acute Toxicity (LD50) | 3500.19 mg/kg (GOOD reliability) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | NON-active (GOOD reliability) | |
| Androgen Receptor-mediated effect | NON-active (MODERATE reliability) | |
| Thyroid Receptor Alpha effect | Inactive (GOOD reliability) | |
| Thyroid Receptor Beta effect | Inactive (GOOD reliability) | |
| GlucocorticoidReceptor | Inactive (GOOD reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (GOOD reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Toxic (GOOD reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 16.73 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 83.94 mg/L (MODERATE reliability) | |
| Daphnia Magna LC50 48h (EPA) | 97.4 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 42.38 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 5.29 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 3.5 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 5.65 mg/L (LOW reliability) | |
| Bee acute toxicity | Strong toxicity (lower than 1 ?g/bee) (LOW reliability) | |
| Earthworm Toxicity | -1.25 (LOW reliability) | |
| Zebrafish embryo AC50 | 684.31 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | 1.91 (LOW reliability) | |
|---|---|---|
| Water solubility | 7377.6 mg/L (MODERATE reliability) | |
| Vapour Pressure | -4.9459 (LOW reliability) | |
| Melting Point | 63.09 °C (LOW reliability) | |
| Hydrolysis | 0.244 (LOW reliability) | |
| Henry's Law | -6.5207 log atm-m3/mole (LOW reliability) | |
| KOA model | 7.4793 log units (LOW reliability) | |
| KOC model | 2.059 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 331.8915889016995 | |
|---|---|---|
| NumHAcceptors | 4.0 | |
| NumHDonors | 3.0 | |
| FractionCSP3 | 0.4545454545454545 | |
| NumHeteroatoms | 5.0 | |
| NumRotatableBonds | 2.0 | |
| TPSA | 90.65 | |
| MolLogP | 1.10982 | |
| MolWt | 227.26 | |
| ExactMolWt | 227.115758024 | |
| HeavyAtomCount | 16.0 | |
| HeavyAtomMolWt | 210.124 | |
| NumAromaticRings | 1.0 | |
KRICT