UCSF

ZINC13512224

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 9 Yes

Popular Name: Guaiacol Guaiacol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 15212-03-0 , 1990-05-1 , 1990/5/1 , 553-17-3 , 613-70-7 , 90-05-1 , 98910-57-7 , [90-05-1]

Other Names:

"Guaiacol, 99%"

1-Hydroxy-2-methoxybenzene; 2-Hydroxyanisole

1-Hydroxy-2-methoxybenzene; 2-Hydroxyanisole; 2-Methoxy phenol (guiacol); 2-methoxy-Phenol; 2-methoxyphenol (guaiacol); 4-(3-Hydroxy-1-propenyl)-2-methoxyphenol; Anastil; Catechol monomethyl ether; Coniferol; Coniferyl alcohol; Creodon; Guaiacol; Guaiasti

1-Hydroxy-2-methoxybenzene; 2-Hydroxyanisole; 2-Methoxy-4-propenylphenol; 2-Methoxyphenol; 4-Propenylguaiacol; AI3-05615; Anastil; C7H8O2; CCRIS 2943; EINECS 201-964-7; FEMA No. 2532; Guaiacol; Guaiacol (natural); Guaiacol [JAN]; Guaiastil; Guaicol; Guaic

1-Hydroxy-2-methoxybenzene; 2-Hydroxyanisole; 2-Methoxyphenol; Catechol monomethyl ether; Creodon; Creodon (TN); Guaiacol (JAN); Methoxyphenol; Phenol, methoxy-; Phenol, o-methoxy-; Pyrocatechol monomethyl ether; bmse000436; guaiacol; o-methoxyphenol; phe

1-Hydroxy-2-methoxybenzene;2-Hydroxyanisole;2-Methoxy-Phenol;2-Methoxyphenol;Anastil;Catechol monomethyl ether;Creodon;Guaiacol;Guaiacol (liquid) extra pure;Guaiastil;Guaicol;Guaicolina;Guajakol;Guajol;Guasol;Guiacol;Methoxyphenol;Methylcatachol;Methylcat

2-Methoxyphenol

2-Methoxyphenol, 98+%

2-Methoxyphenol, Catechol monomethyl ether

2-methoxyphenol; Guaiacol; bmse010027

2-METHOXYPHENYL ACETATE

90-05-1; C01502; Catechol monomethyl ether; Guaiacol; o-Methoxyphenol

90-05-1; CPD-400; O-methoxyphenol; catechol monomethyl ether; guaiacol

90-05-1; Creodon (TN); D00117; Guaiacol (JAN)

ANASTIL

C15572; Guaiacol

Catechol monomethyl ether

CHEBI:5549; CHEBI:24434

DNC009129

Formaldehyde, mixt. with 2-methoxyphenol; Formaldehyde, mixt. with guaiacol; Formalin guaiacol; Guaiacol mixt. with formaldehyde; LS-69390

Guaiacol (JAN

Guaiacol Carbonate

Guaiacol [90-05-1]; (Pyrocatechol monomethylether, 2-Methoxyphenol, 2-Hydroxyanisole)

Guaiacol, 99+%

GUAIACOL; [90-05-1]

Guaiacol;o-Methoxyphenol

guaiacolacetate

GuaiacolCarbonate

MFCD00002185

MI

NF)

Phenol,2-methoxy-,1-methanesulfonate

Pyrocatechol monomethyl ether

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) 1.30 1.63 -5.69 1 2 0 29 124.139 1 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 204-206? Alfa-Aesar
Boiling_Point 204-206° Alfa-Aesar
BP [°C] 205 Acros Organics
MP 26-29 °C(lit.) Indofine
Mp [°C] 27 - 29 Acros Organics
Melting_Point 28-31? Alfa-Aesar
Melting_Point 28-31° Alfa-Aesar
Purity 95% Fluorochem
UniProt Database Links COMT1_SCHPO; COMT2_SCHPO; COMT_BOVIN; COMT_HORSE; COMT_HUMAN; COMT_MOUSE; COMT_PIG; COMT_RAT; CPXK_SACEN; CPXX_RHORH; DYP_THEFY; EFEB_ECO57; EFEB_ECOLI; LAC2D_CERUI; LAC2_PODAS; LACC1_CERUI; LACC2_CERUI; LAC_PHEIG; OMT2_SORBI; PER1_MAIZE; PER66_MAIZE; PER ChEBI
Patent Database Links EP1010701; EP1082304; GB2211517; US2007184114; US2007248700; US2007292540; US2007298475; WO2005019167; WO2005058834; WO2007109600; WO2007109804 ChEBI
Therapy expectorant SMDC Pharmakon
H phrase H302: Harmful if swallowed Acros Organics
H phrase H302: Harmful if swallowed; H315: Causes skin irritation; H319: Causes serious eye irritation Acros Organics
P phrase P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell Acros Organics
P phrase P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; 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 E Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
R phrase R22: Harmful if swallowed.; R36/38: Irritating to eyes 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
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 2940 0.86 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 2940 0.86 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Erythrocytes take up carbon dioxide and release oxygen
Erythrocytes take up oxygen and release carbon dioxide
Reversible hydration of carbon dioxide

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

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