UCSF

ZINC00404320

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 9 No

Popular Name: 4-Chlorobenzyl mercaptan 4-Chlorobenzyl mercaptan

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CAS Numbers: 6258-66-8 , [6258-66-8]

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) 2.91 0.36 -2.59 0 0 0 0 158.653 1 ↓
Hi High (pH 8-9.5) 2.91 -0.6 -39.99 0 0 -1 0 157.645 1 ↓

Vendor Notes

Note Type Comments Provided By
BP 103 / 12 TCI
Melting_Point 19-20? Alfa-Aesar
Melting_Point 19-20° Alfa-Aesar
Boiling_Point 234? Alfa-Aesar
Boiling_Point 234° Alfa-Aesar
Purity 97% APIChem

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 3200 0.85 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
I23O1_HUMAN P14902 Indoleamine 2,3-dioxygenase, Human 1100 0.93 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Tryptophan catabolism

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