UCSF

ZINC00389622

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 16th, 2005 10 Yes

Popular Name: 2-(3-Chlorophenyl)ethylamine 2-(3-Chlorophenyl)ethylamine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 13078-79-0 , 89042-13-7 , [13078-79-0]

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) 1.58 3.83 -46.59 3 1 1 28 156.636 2 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 111 - 113 (p=12 torr) Acros Organics
purity 9.500000000000000e+001 Enamine Building Blocks
BP 92°/5mm Matrix Scientific
purity 95 Enamine Building Blocks
Purity 98% Fluorochem
Purity 99% Matrix Scientific
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation Acros Organics
Warnings IRRITANT, IRRITANT-HARMFUL Matrix Scientific
Warnings Irritant/Irritant-Harmful Matrix Scientific
P phrase P302+ P352: IF ON SKIN: Wash with plenty of soap and water Acros Organics
P phrase P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present Acros Organics
R phrase R36/38: Irritating to eyes and skin. Acros Organics
S phrase S37: Wear suitable gloves. Acros Organics
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TAAR1-2-E Trace Amine-associated Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 189 0.94 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TAAR1_HUMAN Q96RJ0 Trace Amine-associated Receptor 1, Human 189 0.94 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Amine ligand-binding receptors
G alpha (s) signalling events

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