UCSF

ZINC03860693

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 5 No

Popular Name: 1,3-Propanedithiol 1,3-Propanedithiol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 109-80-8 , 629-19-6 , [109-80-8]

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) 1.23 3.3 -2.3 0 0 0 0 108.231 2 ↓
Hi High (pH 8-9.5) 1.23 4.39 -100.87 0 0 -2 0 106.215 2 ↓
Hi High (pH 8-9.5) 1.23 3.84 -40.97 0 0 -1 0 107.223 2 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 79 Acros Organics
Melting_Point 79? Alfa-Aesar
Melting_Point 79° Alfa-Aesar
Boiling_Point 168-170? Alfa-Aesar
Boiling_Point 168-170° Alfa-Aesar
BP [°C] 169 Acros Organics
BP 170 TCI
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; H226: Flammable liquid and vapor 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 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

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