UCSF

ZINC00000920

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 11th, 2005 10 Yes

Popular Name: 4-Aminobenzoic acid 4-Aminobenzoic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 14926-08-0 , 150-13-0 , 150-13-0 (acid) , 21482-31-5 , 22669-27-8 , 555-06-6 , 6/6/555 , [138-84-1] , [150-13-0] , [555-06-6]

Other Names:

"4-Aminobenzoic acid, 99%"

1-Amino-4-carboxybenzene; 4-Amino-benzoic acid; 4-Aminobenzoate; 4-Aminobenzoesaeure; 4-Aminobenzoic acid; 4-aminobenzoic acid, ion(1-); 4-Carboxyaniline; 4-Carboxyphenylamine; ABEE; acido p-aminobenzoico; acidum paraminobenzoicum; Actipol; Amben; Aminobe

1-Amino-4-carboxybenzene; 4-Aminobenzoate; 4-Aminobenzoic acid; 4-Carboxyaniline; 4-Carboxyphenylamine; ABEE; acido p-aminobenzoico; acidum paraminobenzoicum; Actipol; Amben; Aminobenzoate; Aminobenzoic acid; Aniline-4-carboxylate; Aniline-4-carboxylic ac

1-Amino-4-carboxybenzene; 4-AMINOBENZOIC ACID; 4-Aminobenzoate; 4-Carboxyaniline; ABEE; Acido p-aminobenzoico [Italian]; Acidum paraminobenzoicum; Amben; Anti-chromotrichia factor; Anticanitic vitamin; Bacterial vitamin H1; Benzoic acid, 4-amino-; Benzoic

1-Amino-4-carboxybenzene; 4-Aminobenzoic acid; 4-Carboxyaniline; AI3-02436; Acido p-aminobenzoico [Italian]; Acidum paraminobenzoicum; Amben; Aminobenzoate Acid; Anti-chromotrichia factor; Anticanitic vitamin; BRN 0471605; Bacterial vitamin H1; Benzoic ac

1-Amino-4-carboxybenzene;4-Aminobenzoate;4-Aminobenzoic acid;4-Carboxyaniline;4-Carboxyphenylamine;ABEE;Acido p-aminobenzoico;Acidum paraminobenzoicum;Actipol;Amben;Aminobenzoate;Aminobenzoic acid;Aniline-4-carboxylate;Aniline-4-carboxylic acid;Anti-Chrom

150-13-0; 4-Aminobenzoate; 4-Aminobenzoic acid; ABEE; C00568; p-Aminobenzoate

150-13-0; 4-aminobenzoate; 4-aminobenzoic acid; P-AMINO-BENZOATE; p-aminobenzoate; p-aminobenzoic acid; pABA; para-aminobenzoate; para-aminobenzoic acid

150-13-0; Aminobenzoic acid (USP); D02456; RVPaba lipstick (TN); p-Aminobenzoic acid

4-aminobenzoate

4-Aminobenzoate Potassium Salt [138-84-1]

4-AMINOBENZOATE POTASSIUM SALT; [138-84-1]

4-aminobenzoate; 4-aminobenzoic acid, ion(1-); p-aminobenzoate

4-Aminobenzoic acid hcl

4-Aminobenzoic acid potassium salt

4-Aminobenzoic acid sodium salt

4-Aminobenzoic Acid [150-13-0]; (Vitamin H1)

4-Aminobenzoic acid, 99%

4-AMINOBENZOIC ACID, [CARBOXYL-14C]

4-AMINOBENZOIC ACID; [150-13-0]

4-AminobenzoicAcid

4-AMINOBENZOICACID,[CARBOXYL-14C]

555-06-6; Aminobenzoate sodium (USP); D02907; Sodium aminobenzoate

Aminobenzoic Acid (USP); Aminobenzoate Potassium (USP); Aminobenzoate Sodium (USP)

Aminobenzoic Acid (USP); Aminobenzoate Sodium (USP); Aminobenzoate Potassium (USP)

Benzoic acid, 4-amino- (9CI)

Benzoic acid, p-amino-, phosphate; LS-36000; p-Aminobenzoic acid phosphate

CHEBI:11959; CHEBI:20314

H-4-Abz-OH

KPABA

Magnesium-p-aminobenzoate

MFCD00007894

MFCD00017652

MFCD00064395

MFCD00064911

MFCD00064912

N/A

p-Aminobenzoic acid

PABA

Potassium p-aminobenzoate

SodiuM 4-AMinobenzoate

Vitamin H1

VitaminĘBx

VitaminĘH1

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) 0.92 2.92 -51.71 2 3 -1 66 136.13 1 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 186 - 189 Acros Organics
MP 187-189 °C(lit.) Indofine
MP 188 - 189 Enamine Building Blocks
MP 188...189 Enamine Building Blocks
MP 189 TCI
UniProt Database Links 3HBCL_THAAR; ABGA_ECOLI; ABGA_HAEIN; ABGB_ECOLI; ABGT_ECOLI; CBACL_PSEUC; DHP1_CORGT; DHP1_ECOLX; DHP1_MYCFO; DHP1_PSEAI; DHP2_ECOLX; DHP2_SHIFL; DHPS1_MYCBO; DHPS1_MYCLE; DHPS1_MYCTU; DHPS_BACSU; DHPS_CLOB8; DHPS_ECOL6; DHPS_ECOLI; DHPS_HAEIN; DHPS_NEIMA ChEBI
ALOGPS_SOLUBILITY 4.41e+00 g/l DrugBank-experimental
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 98% Fluorochem
Melting_Point ca 187? dec. Alfa-Aesar
Melting_Point ca 187° dec. Alfa-Aesar
H phrase H300: Fatal if swallowed Acros Organics
H phrase H319: Causes serious eye irritation; H315: Causes skin irritation; H335: May cause respiratory irritation Acros Organics
P phrase P264: Wash face, hands and any exposed skin thoroughly after handling; 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 Acros Organics
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician 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
Therapy ultraviolet screen SMDC MicroSource
Patent Database Links WO2005089269; WO2006039250 ChEBI
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 8400 0.71 Binding ≤ 10μM
CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 8130 0.71 Binding ≤ 10μM
Q81VW8-1-B Dihydropteroate Synthase (cluster #1 Of 1), Bacterial Bacteria 5620 0.74 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 8400 0.71 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 8130 0.71 Binding ≤ 10μM
Q81VW8_BACAN Q81VW8 Dihydropteroate Synthase, Bacan 5620 0.74 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.