OpenMRA DB
Summary
| Substance name | - | |
|---|---|---|
| CAS Number | 14657-64-8 | |
| Molecular weight (g/mol) | 214.157 | |
| SMILES | C1=CC=C(C=C1)P(=O)(CCC(=O)O)O | |
| Chemical Function | Flame retardant | |
| GHS classification | H318 | |
Substance information
| Substance Name | - | |
|---|---|---|
| CAS Number | 14657-64-8 | |
| SMILES | C1=CC=C(C=C1)P(=O)(CCC(=O)O)O | |
| Chemical Function | Flame retardant | |
| GHS classification | H318 | |
| GHS descriptions | H318: Causes serious eye damage [Danger Serious eye damage/eye irritation] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (LOW reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 1259.58 mg/kg (MODERATE reliability) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | IRRITANT (LOW reliability) | |
| Estrogen Receptor-mediated effect | Possible NON-active (LOW reliability) | |
| Androgen Receptor-mediated effect | NON-active (LOW reliability) | |
| Thyroid Receptor Alpha effect | Inactive (LOW reliability) | |
| Thyroid Receptor Beta effect | Inactive (LOW reliability) | |
| GlucocorticoidReceptor | Inactive (LOW reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (LOW reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 9.64 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 5.13 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 25.53 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 4.02 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.8664 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 4.34 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 1.12 mg/L (LOW reliability) | |
| Bee acute toxicity | Strong toxicity (lower than 1 ?g/bee) (LOW reliability) | |
| Earthworm Toxicity | -1.051 (LOW reliability) | |
| Zebrafish embryo AC50 | 10191.47 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 0.34 (MODERATE reliability) | |
|---|---|---|
| Water solubility | 12035.55 mg/L (LOW reliability) | |
| Vapour Pressure | -10.1835 (LOW reliability) | |
| Melting Point | 130.21 °C (LOW reliability) | |
| Hydrolysis | -0.049 (LOW reliability) | |
| Henry's Law | -8.8141 log atm-m3/mole (LOW reliability) | |
| KOA model | 8.3727 log units (LOW reliability) | |
| KOC model | 1.1134 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 343.5608766972155 | |
|---|---|---|
| NumHAcceptors | 2.0 | |
| NumHDonors | 2.0 | |
| FractionCSP3 | 0.2222222222222222 | |
| NumHeteroatoms | 5.0 | |
| NumRotatableBonds | 4.0 | |
| TPSA | 74.60000000000001 | |
| MolLogP | 1.057 | |
| MolWt | 214.157 | |
| ExactMolWt | 214.039495462 | |
| HeavyAtomCount | 14.0 | |
| HeavyAtomMolWt | 203.069 | |
| NumAromaticRings | 1.0 | |
KRICT