OpenMRA DB
Summary
| Substance name | cyclohexane-1,2-diamine | |
|---|---|---|
| CAS Number | 137780-68-8 | |
| Molecular weight (g/mol) | 380.0559999999999 | |
| SMILES | C(=O)(C(C(F)(F)F)(OC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F)O | |
| Chemical Function | Stabilizing agent | |
| GHS classification | - | |
Substance information
| Substance Name | cyclohexane-1,2-diamine | |
|---|---|---|
| CAS Number | 137780-68-8 | |
| SMILES | C(=O)(C(C(F)(F)F)(OC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F)O | |
| Chemical Function | Stabilizing agent | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (LOW reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (LOW reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 754.71 mg/kg (LOW reliability) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | IRRITANT (LOW reliability) | |
| Estrogen Receptor-mediated effect | Possible NON-active (LOW reliability) | |
| Androgen Receptor-mediated effect | NON-active (LOW reliability) | |
| Thyroid Receptor Alpha effect | Inactive (LOW reliability) | |
| Thyroid Receptor Beta effect | Inactive (LOW reliability) | |
| GlucocorticoidReceptor | Inactive (LOW reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (LOW reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 2.45 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 3.5 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 1.47 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 4.4 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.0968 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.0324 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 1.44 mg/L (LOW reliability) | |
| Bee acute toxicity | N/A | |
| Earthworm Toxicity | -1.066 (LOW reliability) | |
| Zebrafish embryo AC50 | 4451.93 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 4.63 (LOW reliability) | |
|---|---|---|
| Water solubility | 3.21 mg/L (LOW reliability) | |
| Vapour Pressure | -5.5367 (LOW reliability) | |
| Melting Point | -24.46 °C (LOW reliability) | |
| Hydrolysis | 0.462 (LOW reliability) | |
| Henry's Law | -9.6731 log atm-m3/mole (LOW reliability) | |
| KOA model | 3.8648 log units (LOW reliability) | |
| KOC model | 3.0571 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 431.6392188957267 | |
|---|---|---|
| NumHAcceptors | 2.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.8571428571428571 | |
| NumHeteroatoms | 16.0 | |
| NumRotatableBonds | 5.0 | |
| TPSA | 46.53 | |
| MolLogP | 3.7414 | |
| MolWt | 380.0559999999999 | |
| ExactMolWt | 379.971810752 | |
| HeavyAtomCount | 23.0 | |
| HeavyAtomMolWt | 379.0479999999999 | |
| NumAromaticRings | 0.0 | |
KRICT