UCSF

ZINC00967597

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 6th, 2004 11 Yes

Popular Name: Thymol Thymol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 89-83-8 , 95-48-7 , [89-83-8]

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) 3.34 4.34 -3.43 1 1 0 20 150.221 1 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 231-233? Alfa-Aesar
Boiling_Point 231-233° Alfa-Aesar
BP [°C] 232 Acros Organics
MP 48 - 50 Enamine Building Blocks
Mp [°C] 48 - 52 Acros Organics
MP 48...50 Enamine Building Blocks
Melting_Point 49-52? Alfa-Aesar
Melting_Point 49-52° Alfa-Aesar
MP 51 TCI
ALOGPS_SOLUBILITY 6.43e-01 g/l DrugBank-experimental
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Hazard C: Corrosive Acros Organics
Hazard C: Corrosive; N: Dangerous for the environment Acros Organics
Patent Database Links EP1762218; US2003070241; US2003140431; US2003145764; US2003182736; US2003192132; US2004016063; US2004147515; US2004200010; US2005005370; US2005187289; US2007169287 ChEBI
H phrase H411: Toxic to aquatic life with long lasting effects Acros Organics
H phrase H411: Toxic to aquatic life with long lasting effects; H302: Harmful if swallowed; H314: Causes severe skin burns and eye damage Acros Organics
P phrase P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting Acros Organics
P phrase P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P280: Wear eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue r Acros Organics
Indications pesticide KeyOrganics Bioactives
R phrase R22: Harmful if swallowed. Acros Organics
R phrase R22: Harmful if swallowed.; R34: Causes burns.; R51/53: Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. 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.; S28A: After contact with skin, wash immediately with plenty of water.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPA1-1-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #1 Of 6), Eukaryotic Eukaryotes 6000 0.66 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 6000 0.66 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
TRP channels

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