UCSF

ZINC00155973

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 14 Yes

Popular Name: Vanillylmandelic acid Vanillylmandelic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 2394-20-9 , 55-10-7 , [55-10-7]

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) -0.29 0.64 -45.53 2 5 -1 90 197.166 3 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 131 - 134 Acros Organics
MP 133 TCI
Melting_Point 133-134? dec. Alfa-Aesar
Melting_Point 133-134° dec. Alfa-Aesar
mechanism Catecholamine metabolite IBScreen Bioactives
biological_source Found in urine ZereneX Building Blocks
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H335: May cause respiratory irritation; H319: Causes serious eye irritation Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. 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.; S37/39: Wear suitable gloves and eye/face protection. Acros Organics
biological_use Used to diagnose an adrenal gland tumor called pheochromocytoma IBScreen Bioactives
Hazard XI: Irritant Acros Organics

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