UCSF

ZINC00388179

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: 3-Aminobenzoic acid 3-Aminobenzoic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 15151-51-6 , 17264-94-7 , 1999/5/8 , 99-05-8 , [99-05-8]

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) 0.90 2.92 -50.6 2 3 -1 66 136.13 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 169 - 171 Enamine Building Blocks
MP 169...171 Enamine Building Blocks
Melting_Point 172-179? Alfa-Aesar
Melting_Point 172-179° Alfa-Aesar
MP 174 TCI
M.P 178-180 °C Indofine
MP 178-180° Oakwood Chemical
UniProt Database Links 3HBCL_THAAR ChEBI
ALOGPS_SOLUBILITY 6.36e+00 g/l DrugBank-experimental
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Purity 97% Fluorochem
Mp [°C] >172 Acros Organics
UniProt Database Links ARGD_SALTY; CGT_FRAAN; FABG_MYCTU; GSA_SULSO ChEBI
Melting_Point ca 286? dec. Alfa-Aesar
Melting_Point ca 286° dec. Alfa-Aesar
Patent Database Links EP1422218; US2007178123; WO2007117509 ChEBI
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H335: May cause respiratory irritation; H315: Causes skin 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; 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 EYES: Rinse cautiously with water Acros Organics
R phrase 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
Hazard XI: Irritant 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 8790 0.71 Binding ≤ 10μM
CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 8630 0.71 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 8790 0.71 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 8630 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
Reversible hydration of carbon dioxide

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

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