UCSF

ZINC19364225

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 31st, 2008 10 Yes

Popular Name: TRIENTINE HYDROCHLORIDE TRIENTINE HYDROCHLORIDE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 112-24-3 , 38260-01-4 , [112-24-3]

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) -3.21 -5.61 -90.91 8 4 2 79 148.254 7 ↓
Mid Mid (pH 6-8) -3.21 -4.63 -93.17 8 4 2 82 148.254 7 ↓
Mid Mid (pH 6-8) -3.21 -4.26 -182.02 9 4 3 84 149.262 7 ↓
Lo Low (pH 4.5-6) -3.21 -2.93 -313.67 10 4 4 88 150.27 7 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 35 Acros Organics
BP 266 TCI
BP [°C] 280 Acros Organics
Hazard C: Corrosive Acros Organics
Melting_Point ca -35? Alfa-Aesar
Melting_Point ca -35° Alfa-Aesar
Boiling_Point ca 267? Alfa-Aesar
Boiling_Point ca 267° Alfa-Aesar
Therapy chelating agent SMDC Pharmakon
H phrase H314: Causes severe skin burns and eye damage Acros Organics
H phrase H314: Causes severe skin burns and eye damage; H317: May cause an allergic skin reaction; H312: Harmful in contact with skin; H412: Harmful to aquatic life with long lasting effects; H302: Harmful if swallowed Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P350: IF ON SKIN: Gently wash with plenty of soap and water; P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P305 + P351 + P338: IF IN EYES: Rin Acros Organics
R phrase R21: Harmful in contact with skin. Acros Organics
R phrase R21: Harmful in contact with skin.; R34: Causes burns.; R43: May cause sensitisation by skin contact.; R52/53: Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment. 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.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: In case of accident or if you feel unwell, seek medical advice immediat Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81247-6-O HeLa (Cervical Adenocarcinoma Cells) (cluster #6 Of 9), Other Other 7800 0.72 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 7800 0.72 Functional ≤ 10μM

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