UCSF

ZINC00156865

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 10 Yes

Popular Name: 4-Chlorobenzoic acid 4-Chlorobenzoic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1974/11/3 , 21163-78-0 , 3686-66-6 , 74-11-3 , [74-11-3]

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) 2.53 5.58 -43.29 0 2 -1 40 155.56 1 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.10e+00 g/l DrugBank-experimental
M.P 238-241 °C Indofine
MP 238-241° Oakwood Chemical
MP 239 - 241 Enamine Building Blocks
Melting_Point 239-243? Alfa-Aesar
Melting_Point 239-243° Alfa-Aesar
MP 239...241 Enamine Building Blocks
Mp [°C] 240 - 243 Acros Organics
BP [°C] 274 - 276 Acros Organics
Boiling_Point 275? Alfa-Aesar
Boiling_Point 275° Alfa-Aesar
UniProt Database Links 3HBCL_THAAR; 4HBCL_RHOPA; 4HBT_ARTGO; 4HBT_ARTSP; 4HBT_PSEUC; CBACL_PSEUC; CBAD1_ARTSP; CBAD2_ARTSP; CBADH_PSEUC; CBCL1_ARTSP; CBCL2_ARTSP ChEBI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95+% Matrix Scientific
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation; H302: Harmful if swallowed; H335: May cause respiratory 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; 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 Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
R phrase R22: Harmful if swallowed.; 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
Patent Database Links WO2008133900 ChEBI
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-12-E Carbonic Anhydrase I (cluster #12 Of 12), Eukaryotic Eukaryotes 7610 0.72 Binding ≤ 10μM
CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 3810 0.76 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 7610 0.72 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 3810 0.76 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.