OpenMRA DB
Summary
| Substance name | oxocalcium | |
|---|---|---|
| CAS Number | 12758-40-6 | |
| Molecular weight (g/mol) | 339.359 | |
| SMILES | C(C[Ge](=O)O[Ge](=O)CCC(=O)O)C(=O)O | |
| Chemical Function | Softener and conditioner | |
| GHS classification | H315; H319; H335 | |
Substance information
| Substance Name | oxocalcium | |
|---|---|---|
| CAS Number | 12758-40-6 | |
| SMILES | C(C[Ge](=O)O[Ge](=O)CCC(=O)O)C(=O)O | |
| Chemical Function | Softener and conditioner | |
| GHS classification | H315; H319; H335 | |
| GHS descriptions | H315: Causes skin irritation [Warning Skin corrosion/irritation]; H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335: May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (LOW reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | N/A | |
| 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 | 3.98 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 0.5296 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | [Error] | |
| Algae Acute (EC50) Toxicity | 14.85 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.2508 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 8.5 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 1.33 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (LOW reliability) | |
| Earthworm Toxicity | -1.554 (LOW reliability) | |
| Zebrafish embryo AC50 | 2138.3 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 0.75 (LOW reliability) | |
|---|---|---|
| Water solubility | 1763.38 mg/L (LOW reliability) | |
| Vapour Pressure | -11.6983 (LOW reliability) | |
| Melting Point | 160.71 °C (LOW reliability) | |
| Hydrolysis | -0.943 (LOW reliability) | |
| Henry's Law | -9.2459 log atm-m3/mole (LOW reliability) | |
| KOA model | 7.9226 log units (LOW reliability) | |
| KOC model | [Error] | |
Computed Properties
| BertzCT | 237.7628977173992 | |
|---|---|---|
| NumHAcceptors | 5.0 | |
| NumHDonors | 2.0 | |
| FractionCSP3 | 0.6666666666666666 | |
| NumHeteroatoms | 9.0 | |
| NumRotatableBonds | 8.0 | |
| TPSA | 117.97 | |
| MolLogP | -0.2102000000000004 | |
| MolWt | 339.359 | |
| ExactMolWt | 341.8850082599999 | |
| HeavyAtomCount | 15.0 | |
| HeavyAtomMolWt | 329.2790000000001 | |
| NumAromaticRings | 0.0 | |
KRICT