UCSF

ZINC19168421

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2008 10 No

Popular Name: 3-Hydroxybenzylhydrazine dihydrochloride 3-Hydroxybenzylhydrazine dihydro…

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CAS Numbers: 637-33-2 , 81012-99-9 , [81012-99-9]

Download: MOL2 SDF SMILES Flexibase

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) -0.46 -1.06 -46.07 5 3 1 60 139.178 2 ↓
Mid Mid (pH 6-8) -0.46 -0.86 -4.89 4 3 0 58 138.17 2 ↓
Mid Mid (pH 6-8) -0.46 -0.33 -40.39 5 3 1 63 139.178 2 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 138 Acros Organics
MP 138-140° Oakwood Chemical
Purity 98 % Fluorochem
Purity 98% Fluorochem
Therapy central decarboxylase inhibitor SMDC MicroSource
H phrase H335: May cause respiratory irritation Acros Organics
H phrase H335: May cause respiratory irritation; H315: Causes skin irritation; H319: Causes serious eye irritation Acros Organics
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 S22: Do not breathe dust. Acros Organics
S phrase S22: Do not breathe dust.; 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
GABT-2-E Gamma-amino-N-butyrate Transaminase (cluster #2 Of 3), Eukaryotic Eukaryotes 460 0.89 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GABT_PIG P80147 Gamma-amino-N-butyrate Transaminase, Pig 300 0.91 Binding ≤ 1μM
GABT_PIG P80147 Gamma-amino-N-butyrate Transaminase, Pig 300 0.91 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Degradation of GABA

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

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