OpenMRA DB
Summary
| Substance name | 4-hydroxybenzaldehyde | |
|---|---|---|
| CAS Number | 2464-23-5 | |
| Molecular weight (g/mol) | 120.129 | |
| SMILES | C(C(=O)C(=O)O)S | |
| Chemical Function | Flavouring and nutrient | |
| GHS classification | - | |
Substance information
| Substance Name | 4-hydroxybenzaldehyde | |
|---|---|---|
| CAS Number | 2464-23-5 | |
| SMILES | C(C(=O)C(=O)O)S | |
| Chemical Function | Flavouring and nutrient | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (LOW reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 2482.78 mg/kg (GOOD reliability) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (MODERATE 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 (GOOD reliability) | |
| Thyroid Receptor Beta effect | Inactive (GOOD reliability) | |
| GlucocorticoidReceptor | Inactive (GOOD reliability) | |
| Thyroperoxidase Inhibitory Activity | HSE (LOW reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | Low (Class I) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 14.8 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 181.1 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0.245 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 21.2 mg/L (MODERATE reliability) | |
| Fish Chronic (NOEC) Toxicity | 9.86 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 1.79 mg/L (MODERATE reliability) | |
| Algae Chronic (NOEC) Toxicity | 3.24 mg/L (LOW reliability) | |
| Bee acute toxicity | Moderate toxicity (between 1 and 100 ?g/bee) (LOW reliability) | |
| Earthworm Toxicity | -1.04 (LOW reliability) | |
| Zebrafish embryo AC50 | 1950.16 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -0.3 (MODERATE reliability) | |
|---|---|---|
| Water solubility | 322552.74 mg/L (MODERATE reliability) | |
| Vapour Pressure | -6.2639 (LOW reliability) | |
| Melting Point | 127.59 °C (LOW reliability) | |
| Hydrolysis | -0.437 (LOW reliability) | |
| Henry's Law | -7.802 log atm-m3/mole (LOW reliability) | |
| KOA model | 4.3612 log units (LOW reliability) | |
| KOC model | 1.0892 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 88.2114326716684 | |
|---|---|---|
| NumHAcceptors | 3.0 | |
| NumHDonors | 2.0 | |
| FractionCSP3 | 0.3333333333333333 | |
| NumHeteroatoms | 4.0 | |
| NumRotatableBonds | 2.0 | |
| TPSA | 54.37 | |
| MolLogP | -0.4301 | |
| MolWt | 120.129 | |
| ExactMolWt | 119.988114988 | |
| HeavyAtomCount | 7.0 | |
| HeavyAtomMolWt | 116.097 | |
| NumAromaticRings | 0.0 | |
KRICT