UCSF

ZINC00388159

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 8 No

Popular Name: 4-Chlorothiophenol 4-Chlorothiophenol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 106-54-7 , [106-54-7]

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) 2.85 -0.77 -39.14 0 0 -1 0 143.618 0 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 205 - 207 Acros Organics
Boiling_Point 205-207? Alfa-Aesar
Boiling_Point 205-207° Alfa-Aesar
BP 206 TCI
Melting_Point 48-52? Alfa-Aesar
Melting_Point 48-52° Alfa-Aesar
MP 49 - 51 Enamine Building Blocks
Mp [°C] 49 - 53 Acros Organics
MP 49-51° Fluorochem
MP 49...51 Enamine Building Blocks
MP 53 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem
Hazard C: Corrosive Acros Organics
H phrase H302: Harmful if swallowed Acros Organics
H phrase H302: Harmful if swallowed; H318: Causes serious eye damage; H314: Causes severe skin burns and eye damage Acros Organics
P phrase P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting Acros Organics
P phrase P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P280: Wear 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 r Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
R phrase R22: Harmful if swallowed.; R34: Causes burns. 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
I23O1-2-E Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 1900 1.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
I23O1_HUMAN P14902 Indoleamine 2,3-dioxygenase, Human 1900 1.00 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Tryptophan catabolism

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