UCSF

ZINC00388555

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 12 No

Popular Name: 3,4-Dihydroxyphenylacetic acid 3,4-Dihydroxyphenylacetic acid

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CAS Numbers: 102-32-9 , 614-82-4 , [102-32-9]

Other Names:

(3,4-dihydroxyphenyl)-Acetic acid (8CI); (3,4-Dihydroxyphenyl)acetic acid; 3,4-Dihydroxybenzeneacetic acid; Ba 2773; Dihydroxyphenylacetic acid; DOPAC; Dopacetic acid; Homoprotocatechuic acid

(3,4-dihydroxyphenyl)-Acetic acid;(3,4-Dihydroxyphenyl)acetate;(3,4-Dihydroxyphenyl)acetic acid;2-(3,4-Dihydroxyphenyl)acetic acid;3,4-DHPOP;3,4-Dihydroxy-Benzeneacetic acid;3,4-Dihydroxy-phenylacetic acid;3,4-Dihydroxybenzeneacetate;3,4-Dihydroxybenzenea

(3,4-dihydroxyphenyl)acetate

(3,4-Dihydroxyphenyl)acetate; (3,4-Dihydroxyphenyl)acetic acid; (3,4-dihydroxyphenyl)-Acetic acid; 2-(3,4-Dihydroxyphenyl)acetic acid; 3,4-DHPOP; 3,4-Dihydroxy-Benzeneacetic acid; 3,4-Dihydroxy-phenylacetic acid; 3,4-Dihydroxybenzeneacetate; 3,4-Dihydroxy

(3,4-Dihydroxyphenyl)acetate;(3,4-Dihydroxyphenyl)acetic acid;(3,4-dihydroxyphenyl)-Acetic acid;2-(3,4-Dihydroxyphenyl)acetic acid;3,4-DHPOP;3,4-Dihydroxy-Benzeneacetic acid;3,4-Dihydroxy-phenylacetic acid;3,4-Dihydroxybenzeneacetate;3,4-Dihydroxybenzenea

(3,4-dihydroxyphenyl)acetic acid; 2-(3,4-DIHYDROXYPHENYL)ACETIC ACID; 3,4-Dihydroxyphenyl acetate; 3,4-Dihydroxyphenyl acetic acid; 3,4-Dihydroxyphenylacetate; 3,4-Dihydroxyphenylacetic acid; Acetic acid, (3,4-dihydroxyphenyl)-; Benzeneacetic acid, 3,4-di

102-32-9; 3,4-Dihydroxyphenylacetate; 3,4-Dihydroxyphenylacetic acid; C01161; Homoprotocatechuate

102-32-9; 3,4-dihydroxyphenylacetate; 3,4-dihydroxyphenylacetic acid; CPD-782; dihydroxyphenylacetic acid; homoprotocatechuate

2-(3,4-Dihydroxyphenyl)Acetic Acid

3,4-Dihydroxy phenylacetic acid

3,4-Dihydroxy-phenylacetic acid; 3,4-Dihydroxybenzeneacetic acid; 3,4-Dihydroxyphenylacetic acid; AI3-52339; Acetic acid, (3,4-dihydroxyphenyl)-; BA 2773; BRN 2211017; Benzeneacetic acid, 3,4-dihydroxy-; CCRIS 3765; Dihydroxyphenylacetic acid; Dopac; Dopa

3,4-Dihydroxybenzeneacetic acid

3,4-dihydroxyphenylacetate

3,4-Dihydroxyphenylacetic Acid [102-32-9]; (DOPAC)

3,4-Dihydroxyphenylacetic acid, 98%

3,4-Dihydroxyphenylacetic acid, 98+%

3,4-DIHYDROXYPHENYLACETIC ACID; [102-32-9]

4-Carboxymethylcatechol

CHEBI:11696; CHEBI:19889; CHEBI:11697

DOPAC

DOPAC, Homoprotocatechuic acid

Homoprotocatechuic acid

MFCD00004338

QB-3632

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) 0.39 0.9 -47.91 2 4 -1 81 167.14 2 ↓
Hi High (pH 8-9.5) 1.32 4.83 -93.96 9 9 2 152 474.491 5 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 126 - 130 Acros Organics
MP 127-130 °C(lit.) Indofine
MP 127-130° Oakwood Chemical
Melting_Point 128-130? Alfa-Aesar
Melting_Point 128-130° Alfa-Aesar
MP 130 TCI
ALOGPS_SOLUBILITY 7.23e+00 g/l DrugBank-experimental
Purity 95% Fluorochem
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
UniProt Database Links HPAB_ECOLX; HPAB_KLEOX; HPAB_THET8; HPAHR_ACIBA; HPAH_ACIBA; HPAH_GEOP9; HPAH_GEOTN; HPCB_ECOLX; HPCE_ECOLX; HPCR_ECOLX; HPCR_SHIFL; HPDL_CLOD6; HPDL_CLODC; HPDL_CLODI; HPDL_CLODR; HPDL_CLOSL; HPDS_CLOD6; HPDS_CLODC; HPDS_CLODI; HPDS_CLODR; HPDS_CLOSL; PH ChEBI
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 Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 5012 0.62 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 5011.87234 0.62 Functional ≤ 10μM

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