UCSF

ZINC04282632

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 18th, 2005 9 No

Popular Name: 4-Methylbenzyl mercaptan 4-Methylbenzyl mercaptan

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CAS Number: 4498-99-1

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) 2.68 0.83 -2.41 0 0 0 0 138.235 1 ↓
Hi High (pH 8-9.5) 2.68 -0.13 -44.59 0 0 -1 0 137.227 1 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 116 - 118 (p=3 torr) Acros Organics
Boiling_Point 116-118?/35mm Alfa-Aesar
Boiling_Point 116-118°/35mm Alfa-Aesar
BP 118 / 35 TCI
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H332: Harmful if inhaled; H335: May cause respiratory irritation; H319: Causes serious eye irritation; H302: Harmful if swallowed; H312: Harmful in contact with skin 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 + P352: IF ON SKIN: Wash with plenty of soap and water; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/p Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S23: Do not breathe gas/fumes/vapour/spray. Acros Organics
S phrase S23: Do not breathe gas/fumes/vapour/spray.; 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. Acros Organics
Hazard XN: Harmful 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 6500 0.81 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
I23O1_HUMAN P14902 Indoleamine 2,3-dioxygenase, Human 1300 0.92 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Tryptophan catabolism

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