| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 10 | No |
Popular Name: Benzyl isothiocyanate Benzyl isothiocyanate
Find On: PubMed — Wikipedia — Google
CAS Numbers: 52395-66-1 , 622-78-6
622-78-6; Benzyl isothiocyanate; C03098
622-78-6; BENZYL-ISOTHIOCYANATE; benzylisothiocyanate
Benzylsenfoel; Isothiocyanic acid, benzyl ester; alpha-isothiocyanatotoluene; benzyl isothiocyanate
CHEBI:22745; CHEBI:3054; CHEBI:13889
Cyclohexanemethyl isothiocyanate
Cyclohexylmethyl isothiocyanate
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 3.01 | 4.91 | -2.94 | 0 | 1 | 0 | 12 | 149.218 | 2 | ↓ |
| Mid Mid (pH 6-8) | 3.01 | 5.47 | -29.74 | 1 | 1 | 1 | 14 | 150.226 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Boiling_Point | 222-223? | Alfa-Aesar |
| Boiling_Point | 222-223° | Alfa-Aesar |
| Boiling_Point | 242-243? | Alfa-Aesar |
| Boiling_Point | 242-243° | Alfa-Aesar |
| BP [°C] | 243 | Acros Organics |
| MP | 41° | Matrix Scientific |
| Purity | 98% | Matrix Scientific |
| Therapy | antineoplastic, antibacterial, antifungal | SMDC Pharmakon |
| Hazard | C: Corrosive | Acros Organics |
| Patent Database Links | EP1595550; EP1961418 | ChEBI |
| UniProt Database Links | GSTF2_ARATH; GSTF9_ARATH; GSTFA_ARATH; GSTU5_ARATH; GSTUD_ARATH; GSTUH_ARATH; GSTUJ_ARATH; HPGDS_CHICK; HPGDS_HUMAN; HPGDS_RAT | ChEBI |
| H phrase | H302: Harmful if swallowed; H312: Harmful in contact with skin; H332: Harmful if inhaled; H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation; H334: May cause allergy or asthma symptoms or breathing di | Acros Organics |
| H phrase | H318: Causes serious eye damage | Acros Organics |
| Warnings | MOISTURE SENSITIVE, LACHRYMATOR, TOXIC | Matrix Scientific |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection | Acros Organics |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection; P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, | Acros Organics |
| R phrase | R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. | Acros Organics |
| R phrase | R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin.; R42: May cause sensitisation by inhalation. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. | Acros Organics |
| Warnings | Toxic/Moisture Sensitive/Lachrymator | Matrix Scientific |
| Hazard | XN: Harmful | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TRPA1-4-E | Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 5), Eukaryotic | Eukaryotes | 319 | 0.91 | Binding ≤ 10μM |
| Z80712-4-O | T47D (Breast Carcinoma Cells) (cluster #4 Of 7), Other | Other | 7400 | 0.72 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TRPA1_HUMAN | O75762 | Transient Receptor Potential Cation Channel Subfamily A Member 1, Human | 319 | 0.91 | Binding ≤ 1μM |
| TRPA1_HUMAN | O75762 | Transient Receptor Potential Cation Channel Subfamily A Member 1, Human | 319 | 0.91 | Binding ≤ 10μM |
| Z80712 | Z80712 | T47D (Breast Carcinoma Cells) | 7400 | 0.72 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| TRP channels |
No pre-computed analogs available. Try a structural similarity search.