OpenMRA DB
Summary
| Substance name | 4-hydroxy-3-methoxybenzoic acid | |
|---|---|---|
| CAS Number | 150-30-1 | |
| Molecular weight (g/mol) | 165.192 | |
| SMILES | C1=CC=C(C=C1)CC(C(=O)O)N | |
| Chemical Function | Deodorizer; Flavouring and nutrient; Fragrance; Softener and conditioner | |
| GHS classification | Not Classified | |
Substance information
| Substance Name | 4-hydroxy-3-methoxybenzoic acid | |
|---|---|---|
| CAS Number | 150-30-1 | |
| SMILES | C1=CC=C(C=C1)CC(C(=O)O)N | |
| Chemical Function | Deodorizer; Flavouring and nutrient; Fragrance; Softener and conditioner | |
| GHS classification | Not Classified | |
| GHS descriptions | Not Classified | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (EXPERIMENTAL value) | |
|---|---|---|
| Developmental Toxicity | Toxicant (GOOD reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 769.64 mg/kg (MODERATE reliability) | |
| Skin Sensitization | Sensitizer (MODERATE reliability) | |
| Skin Irritation | NON-Sensitizer (GOOD reliability) | |
| Eye Irritation | IRRITANT (LOW 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 (LOW reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | Low (Class I) | |
| Hepatotoxicity | Toxic (MODERATE reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 36.55 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 178.93 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 5.02 mg/L (MODERATE reliability) | |
| Algae Acute (EC50) Toxicity | 2.66 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 1.19 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 5.31 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 4.34 mg/L (LOW reliability) | |
| Bee acute toxicity | Moderate toxicity (between 1 and 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -1.06 (LOW reliability) | |
| Zebrafish embryo AC50 | 435.1 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -1.41 (EXPERIMENTAL value) | |
|---|---|---|
| Water solubility | 26917.6 mg/L (EXPERIMENTAL value) | |
| Vapour Pressure | -8.971 (LOW reliability) | |
| Melting Point | 230.25 °C (EXPERIMENTAL value) | |
| Hydrolysis | 0.445 (LOW reliability) | |
| Henry's Law | -8.161 log atm-m3/mole (LOW reliability) | |
| KOA model | 7.8393 log units (LOW reliability) | |
| KOC model | 1.6928 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 246.0006372810443 | |
|---|---|---|
| NumHAcceptors | 2.0 | |
| NumHDonors | 2.0 | |
| FractionCSP3 | 0.2222222222222222 | |
| NumHeteroatoms | 3.0 | |
| NumRotatableBonds | 3.0 | |
| TPSA | 63.31999999999999 | |
| MolLogP | 0.641 | |
| MolWt | 165.192 | |
| ExactMolWt | 165.078978592 | |
| HeavyAtomCount | 12.0 | |
| HeavyAtomMolWt | 154.104 | |
| NumAromaticRings | 1.0 | |
KRICT