UCSF

ZINC01687017

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 6 No

Popular Name: Allyl isothiocyanate Allyl isothiocyanate

Find On: PubMed — Wikipedia — Google

CAS Number: 57-06-7

Download: MOL2 SDF SMILES Flexibase

Physical Representations

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) 2.25 3.02 -27.34 1 1 1 14 100.166 2 ↓
Mid Mid (pH 6-8) 2.25 2.45 -1.96 0 1 0 12 99.158 2 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 1.969 Bitter DB
Mp [°C] 80 Acros Organics
Melting_Point 80? Alfa-Aesar
MP 80° Oakwood Chemical
Boiling_Point 149-151? Alfa-Aesar
Boiling_Point 149-151° Alfa-Aesar
BP 150° Matrix Scientific
BP [°C] 151 - 153 Acros Organics
Purity 98% Fluorochem
Therapy counterirritant SMDC Pharmakon
Target Cyclin-dependent kinase inhibitor 1(P38936)&Androgen receptor(P10275) Herbal Ingredients Targets
Warnings Flammable/Toxic/Marine Pollutant/Moisture Sensitive/Refrigerate Matrix Scientific
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H317: May cause an allergic skin reaction; H319: Causes serious eye irritation; H410: Very toxic to aquatic life with long lasting effects; H311: Toxic in contact with skin; H335: May cause respiratory irritation; H301: Toxic Acros Organics
UniProt Database Links HPGDS_CHICK; HPGDS_HUMAN; HPGDS_RAT; TRPA1_HUMAN; TRPA1_MOUSE; TRPA1_RAT ChEBI
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician Acros Organics
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P280: Wear protective gloves/protective clothing/eye protection/face protection; P312: Call a POISON CENTER or doctor/physician if you feel unwell; P302 + P350: IF ON SKIN: G Acros Organics
R phrase R10: Flammable. Acros Organics
R phrase R10: Flammable.; R23/24/25: Toxic by inhalation, in contact with skin and if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin.; R43: May cause sensitisation by skin contact.; R50/53: Very toxic to aquatic organisms, may cause long-te Acros Organics
Reactome Database Links REACT_15538; REACT_163726; REACT_22239; REACT_22289 ChEBI
S phrase S16: Keep away from sources of ignition - No smoking. Acros Organics
S phrase S16: Keep away from sources of ignition - No smoking.; S24: Avoid contact with skin.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S28B: After contact with skin, wash immediately with plenty of water Acros Organics
Hazard T: Toxic Acros Organics
Hazard T: Toxic; N: Dangerous for the environment Acros Organics
Warnings TOXIC, FLAMMABLE Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
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 1900 1.33 Binding ≤ 10μM
TRPA1-5-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #5 Of 6), Eukaryotic Eukaryotes 5813 1.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPA1_HUMAN O75762 Transient Receptor Potential Cation Channel Subfamily A Member 1, Human 1900 1.33 Binding ≤ 10μM
TRPA1_RAT Q6RI86 Transient Receptor Potential Cation Channel Subfamily A Member 1, Rat 5813 1.22 Functional ≤ 10μM
TRPA1_HUMAN O75762 Transient Receptor Potential Cation Channel Subfamily A Member 1, Human 1120 1.39 Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Class C/3 (Metabotropic glutamate/pheromone receptors)
G alpha (i) signalling events

Reactome Annotations from Targets (via Uniprot)

Description Species
TRP channels

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.