UCSF

ZINC02022074

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 11th, 2004 11 No

Popular Name: phenethyl isothiocyanate phenethyl isothiocyanate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 2257-09-2 , 2257/9/2 , 290-37-9 , 9-2-2257 , 9/2/2257 12:00:00 AM , [2257-09-2]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 3.41 5.69 -2.35 0 1 0 12 163.245 3 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 3.903 Bitter DB
BP [°C] 113 (p=1 torr) Acros Organics
BP 126 / 20 TCI
Boiling_Point 139-140?/11mm Alfa-Aesar
Boiling_Point 139-140°/11mm Alfa-Aesar
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 99% Fluorochem
H phrase H302: Harmful if swallowed Acros Organics
H phrase H302: Harmful if swallowed; H315: Causes skin irritation; H332: Harmful if inhaled; H319: Causes serious eye irritation; H312: Harmful in contact with skin; H335: May cause respiratory irritation; H334: May cause allergy or asthma symptoms or breathing di Acros Organics
UniProt Database Links MAAI1_DROME; MAAI2_DROME ChEBI
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; P310: Immediately call a POISON CENTER or doctor/physician; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induc 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.; R43: May cause sensitisation by skin contact. Acros Organics
Reactome Database Links REACT_15538; REACT_163726; REACT_22239; REACT_22289 ChEBI
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
Hazard XN: Harmful Acros Organics

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 10000 0.64 Binding ≤ 10μM
CP2E1-1-E Cytochrome P450 2E1 (cluster #1 Of 3), Eukaryotic Eukaryotes 9980 0.64 ADME/T ≤ 10μM
Z80211-2-O LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 9800 0.64 Functional ≤ 10μM
Z80712-4-O T47D (Breast Carcinoma Cells) (cluster #4 Of 7), Other Other 9700 0.64 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 10000 0.64 Binding ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 9800 0.64 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 9700 0.64 Functional ≤ 10μM
CP2E1_HUMAN P05181 Cytochrome P450 2E1, Human 9980 0.64 ADME/T ≤ 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
CYP2E1 reactions
TRP channels
Xenobiotics

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