OpenMRA DB
Summary
| Substance name | - | |
|---|---|---|
| CAS Number | 39145-52-3 | |
| Molecular weight (g/mol) | 215.209 | |
| SMILES | CC(=O)N[C@@H](CC1=CN=CN1)C(=O)O.O | |
| Chemical Function | Humectant; Softener and conditioner | |
| GHS classification | - | |
Substance information
| Substance Name | - | |
|---|---|---|
| CAS Number | 39145-52-3 | |
| SMILES | CC(=O)N[C@@H](CC1=CN=CN1)C(=O)O.O | |
| Chemical Function | Humectant; Softener and conditioner | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (LOW reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (MODERATE reliability) | |
| Carcinogenicity | Carcinogen (MODERATE reliability) | |
| Acute Toxicity (LD50) | N/A | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | Possible NON-active (GOOD reliability) | |
| Androgen Receptor-mediated effect | NON-active (MODERATE reliability) | |
| Thyroid Receptor Alpha effect | Inactive (GOOD reliability) | |
| Thyroid Receptor Beta effect | Inactive (GOOD reliability) | |
| GlucocorticoidReceptor | Inactive (GOOD reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (MODERATE reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Toxic (LOW reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 8.18 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 1013.82 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 235.76 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 10.63 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.9317 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 8.41 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 2.46 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -2.269 (LOW reliability) | |
| Zebrafish embryo AC50 | 1521.17 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | -0.83 (LOW reliability) | |
|---|---|---|
| Water solubility | 7681.08 mg/L (LOW reliability) | |
| Vapour Pressure | -12.4321 (LOW reliability) | |
| Melting Point | 215.83 °C (LOW reliability) | |
| Hydrolysis | -0.697 (LOW reliability) | |
| Henry's Law | -9.0358 log atm-m3/mole (LOW reliability) | |
| KOA model | 8.3285 log units (LOW reliability) | |
| KOC model | 1.6774 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 300.7891179438581 | |
|---|---|---|
| NumHAcceptors | 3.0 | |
| NumHDonors | 3.0 | |
| FractionCSP3 | 0.375 | |
| NumHeteroatoms | 7.0 | |
| NumRotatableBonds | 4.0 | |
| TPSA | 126.58 | |
| MolLogP | -1.2832 | |
| MolWt | 215.209 | |
| ExactMolWt | 215.090605896 | |
| HeavyAtomCount | 15.0 | |
| HeavyAtomMolWt | 202.105 | |
| NumAromaticRings | 1.0 | |
KRICT