UCSF

ZINC03873647

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 8 No

Popular Name: Benzyl mercaptan Benzyl mercaptan

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CAS Numbers: 100-53-8 , [100-53-8]

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) 2.23 0.51 -2.39 0 0 0 0 124.208 1 ↓
Hi High (pH 8-9.5) 2.23 -0.45 -44.23 0 0 -1 0 123.2 1 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 29 Acros Organics
Melting_Point 30? Alfa-Aesar
Melting_Point 30° Alfa-Aesar
Boiling_Point 194-195? Alfa-Aesar
Boiling_Point 194-195° Alfa-Aesar
BP [°C] 195 Acros Organics
H phrase H302: Harmful if swallowed; H330: Fatal if inhaled Acros Organics
H phrase H330: Fatal if inhaled Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P310: Immediately call a POISON CENTER or doctor/physician; P260: Do not breathe dust/fume/gas/mist/vapors/spray; P271: Use only outdoors or in a well-ventilated area; P264: Acros Organics
P phrase P304 + P340: IF INHALED: Remove to fresh air and keep at rest in a position comfortable for breathing Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
R phrase R22: Harmful if swallowed.; R23: Toxic by inhalation. Acros Organics
S phrase S23: Do not breathe gas/fumes/vapour/spray. Acros Organics
Hazard T: Toxic 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 1700 1.01 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
I23O1_HUMAN P14902 Indoleamine 2,3-dioxygenase, Human 1700 1.01 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Tryptophan catabolism

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