UCSF

ZINC00057128

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 20 Yes

Popular Name: 5-Benzyloxytryptamine hydrochloride 5-Benzyloxytryptamine hydrochloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 20776-45-8 , 52055-23-9 , [20776-45-8] , [52055-23-9]

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) 2.70 6.63 -46.67 4 3 1 53 267.352 5 ↓

Vendor Notes

Note Type Comments Provided By
biological_use Psychostimulant ZereneX Building Blocks
Mp [°C] 255 - 259 Acros Organics
Melting_Point 259-263? Alfa-Aesar
Melting_Point 259-263° Alfa-Aesar
MP 260-3° Matrix Scientific
Purity 97% Fluorochem
H phrase H317: May cause an allergic skin reaction Acros Organics
H phrase H317: May cause an allergic skin reaction; H335: May cause respiratory irritation; H319: Causes serious eye irritation Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P280: Wear eye protection/face protection Acros Organics
P phrase P280: Wear eye protection/face protection; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minu Acros Organics
biological_use Psychostimulant IBScreen Bioactives IBScreen Bioactives
R phrase R36/37: Irritating to eyes and respiratory system. Acros Organics
R phrase R36/37: Irritating to eyes and respiratory system.; R43: May cause sensitisation by skin contact. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37: Wear suitable protective clothing and gloves. Acros Organics
mechanism Serotoninergic IBScreen Bioactives
biological_use Tranquilizer IBScreen Bioactives
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPM8-1-E Transient Receptor Potential Cation Channel Subfamily M Member 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 660 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPM8_HUMAN Q7Z2W7 Transient Receptor Potential Cation Channel Subfamily M Member 8, Human 340 0.45 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
TRP channels

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