UCSF

ZINC01688307

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 12 No

Popular Name: 4-Nitrobenzoic acid 4-Nitrobenzoic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 15922-01-7 , 3847-57-2 , 62-23-7 , [3847-57-2] , [62-23-7]

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) 1.81 5.77 -38.15 0 5 -1 86 166.112 2 ↓

Vendor Notes

Note Type Comments Provided By
M.P 237-240 °C Indofine
Mp [°C] 239 - 242 Acros Organics
MP 239 - 245 Enamine Building Blocks
Melting_Point 239-241? Alfa-Aesar
Melting_Point 239-241° Alfa-Aesar
MP 239...245 Enamine Building Blocks
MP 240 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% APIChem
Purity 98% Fluorochem
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H315: Causes skin irritation; H302: Harmful if swallowed; H335: May cause respiratory irritation Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/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 rinsing; P301+ P312: IF SWALLOWED: 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
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 8800 0.59 Binding ≤ 10μM
CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 8560 0.59 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 8800 0.59 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 8560 0.59 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.