OpenMRA DB
Summary
| Substance name | gold | |
|---|---|---|
| CAS Number | 882-09-7 | |
| Molecular weight (g/mol) | 214.648 | |
| SMILES | CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl | |
| Chemical Function | Pharmaceutical (EPA) | |
| GHS classification | H302 | |
Substance information
| Substance Name | gold | |
|---|---|---|
| CAS Number | 882-09-7 | |
| SMILES | CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl | |
| Chemical Function | Pharmaceutical (EPA) | |
| GHS classification | H302 | |
| GHS descriptions | H302: Harmful if swallowed [Warning Acute toxicity, oral] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (GOOD reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (MODERATE reliability) | |
| Carcinogenicity | NON-Carcinogen (GOOD reliability) | |
| Acute Toxicity (LD50) | 689.42 mg/kg (GOOD reliability) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | NON-active (GOOD reliability) | |
| Androgen Receptor-mediated effect | NON-active (GOOD reliability) | |
| Thyroid Receptor Alpha effect | Inactive (EXPERIMENTAL value) | |
| Thyroid Receptor Beta effect | Inactive (EXPERIMENTAL value) | |
| GlucocorticoidReceptor | Inactive (GOOD reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (GOOD reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Toxic (MODERATE reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 6.62 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 14.57 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 2.72 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 0.6303 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.3631 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.4416 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 1.23 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -0.342 (LOW reliability) | |
| Zebrafish embryo AC50 | 1647.81 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | 2.57 (EXPERIMENTAL value) | |
|---|---|---|
| Water solubility | 334.37 mg/L (GOOD reliability) | |
| Vapour Pressure | -8.0856 (MODERATE reliability) | |
| Melting Point | 120 °C (EXPERIMENTAL value) | |
| Hydrolysis | 0.565 (LOW reliability) | |
| Henry's Law | -8.7886 log atm-m3/mole (LOW reliability) | |
| KOA model | 8.5831 log units (LOW reliability) | |
| KOC model | 1.9376 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 314.396476403863 | |
|---|---|---|
| NumHAcceptors | 2.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.3 | |
| NumHeteroatoms | 4.0 | |
| NumRotatableBonds | 3.0 | |
| TPSA | 46.53 | |
| MolLogP | 2.582000000000001 | |
| MolWt | 214.648 | |
| ExactMolWt | 214.039671892 | |
| HeavyAtomCount | 14.0 | |
| HeavyAtomMolWt | 203.56 | |
| NumAromaticRings | 1.0 | |
KRICT