UCSF

ZINC00402986

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 12 Yes

Popular Name: 3-Hydroxy-4-methoxybenzoic acid 3-Hydroxy-4-methoxybenzoic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 645-08-9 , 645-08-9/74309-78-7 , 74309-78-7 , [645-08-9]

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) 1.19 1.28 -49.9 1 4 -1 70 167.14 2 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 245 - 250 Acros Organics
MP 250 - 253 Enamine Building Blocks
MP 250...253 Enamine Building Blocks
Melting_Point 251-255? Alfa-Aesar
Melting_Point 251-255° Alfa-Aesar
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H335: May cause respiratory irritation; H315: Causes skin irritation Acros Organics
Warnings IRRITANT Matrix Scientific
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
Reactome Database Links REACT_6885 ChEBI
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
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Direct Reactome Annotations (via ChEBI)

Description Species
Methylation

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

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