UCSF

ZINC00155677

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 12 Yes

Popular Name: 1,3-Dihydroxynaphthalene 1,3-Dihydroxynaphthalene

Find On: PubMed — Wikipedia — Google

CAS Numbers: 132-86-5 , 748103-97-1 , [132-86-5]

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) 2.35 1.13 -6.21 2 2 0 40 160.172 0 ↓
Hi High (pH 8-9.5) 1.64 4.03 -47.06 0 2 -1 40 159.164 0 ↓
Hi High (pH 8-9.5) 2.08 4.04 -48.4 0 2 -1 40 159.164 0 ↓
Mid Mid (pH 6-8) 0.35 5.15 -10.09 0 2 0 34 160.172 0 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 123 - 126 Acros Organics
Melting_Point 123-126? Alfa-Aesar
Melting_Point 123-126° Alfa-Aesar
MP 125 TCI
Purity 95% Fluorochem
PUBCHEM_PATENT_ID EP1019382A1; US6150379; WO1998045275A1; WO1999026941A1 IBM Patent Data
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H335: May cause respiratory irritation; H319: Causes serious eye irritation; H302: Harmful if swallowed 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; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye 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
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
PUBCHEM_PATENT_ID US5420171 IBM Patent Data
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NQO2-4-E Quinone Reductase 2 (cluster #4 Of 4), Eukaryotic Eukaryotes 3300 0.64 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NQO2_HUMAN P16083 Quinone Reductase 2, Human 3300 0.64 Binding ≤ 10μM

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

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