UCSF

ZINC00388251

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 10 Yes

Popular Name: 1,2-Dimethoxybenzene 1,2-Dimethoxybenzene

Find On: PubMed — Wikipedia — Google

CAS Numbers: 91-16-7 , [91-16-7]

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) 1.61 3.69 -6.18 0 2 0 18 138.166 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 14-16° Oakwood Chemical
Mp [°C] 15 Acros Organics
MP 15 °C(lit.) Indofine
BP [°C] 206 - 207 Acros Organics
Boiling_Point 206-207? Alfa-Aesar
Boiling_Point 206-207° Alfa-Aesar
BP 207 TCI
BP 207° Oakwood Chemical
Melting_Point 21-23? Alfa-Aesar
Melting_Point 21-23° Alfa-Aesar
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
H phrase H302: Harmful if swallowed Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P264: Wash face, hands and any exposed skin thoroughly after handling; P270: Do not eat, drink or smoke when using this product; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
S phrase S23: Do not breathe gas/fumes/vapour/spray. Acros Organics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH12-9-E Carbonic Anhydrase XII (cluster #9 Of 9), Eukaryotic Eukaryotes 8360 0.71 Binding ≤ 10μM
CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 500 0.88 Binding ≤ 10μM
CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 8630 0.71 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 500 0.88 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 500 0.88 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 8630 0.71 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 8360 0.71 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
Regulation of gene expression by Hypoxia-inducible Factor
Reversible hydration of carbon dioxide

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

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