OpenMRA DB
Summary
| Substance name | - | |
|---|---|---|
| CAS Number | 156-06-9 | |
| Molecular weight (g/mol) | 164.16 | |
| SMILES | C1=CC=C(C=C1)CC(=O)C(=O)O | |
| Chemical Function | Flavouring and nutrient | |
| GHS classification | H315; H319; H335 | |
Substance information
| Substance Name | - | |
|---|---|---|
| CAS Number | 156-06-9 | |
| SMILES | C1=CC=C(C=C1)CC(=O)C(=O)O | |
| Chemical Function | Flavouring and nutrient | |
| 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 (GOOD reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (LOW reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 3715.95 mg/kg (GOOD reliability) | |
| Skin Sensitization | Sensitizer (MODERATE reliability) | |
| Skin Irritation | NON-Sensitizer (GOOD reliability) | |
| Eye Irritation | IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | Possible 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 | Low (Class I) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 39.21 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 64.54 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 5.07 mg/L (MODERATE reliability) | |
| Algae Acute (EC50) Toxicity | 5.28 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.6704 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 5.32 mg/L (MODERATE reliability) | |
| Algae Chronic (NOEC) Toxicity | 5.38 mg/L (LOW reliability) | |
| Bee acute toxicity | Moderate toxicity (between 1 and 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -0.726 (LOW reliability) | |
| Zebrafish embryo AC50 | 610.47 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | 1.46 (GOOD reliability) | |
|---|---|---|
| Water solubility | 3106.13 mg/L (MODERATE reliability) | |
| Vapour Pressure | -7.8614 (LOW reliability) | |
| Melting Point | 115.49 °C (MODERATE reliability) | |
| Hydrolysis | -0.243 (LOW reliability) | |
| Henry's Law | -7.9105 log atm-m3/mole (LOW reliability) | |
| KOA model | 7.7129 log units (LOW reliability) | |
| KOC model | 1.6507 log(L/Kg) (GOOD reliability) | |
Computed Properties
| BertzCT | 280.1664369617753 | |
|---|---|---|
| NumHAcceptors | 2.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.1111111111111111 | |
| NumHeteroatoms | 3.0 | |
| NumRotatableBonds | 3.0 | |
| TPSA | 54.37 | |
| MolLogP | 0.8828 | |
| MolWt | 164.16 | |
| ExactMolWt | 164.047344116 | |
| HeavyAtomCount | 12.0 | |
| HeavyAtomMolWt | 156.096 | |
| NumAromaticRings | 1.0 | |
KRICT