2-(2,4,5-trichlorophenoxy)ethanol

C16H14Cl6O4 — CID 87745106

IUPAC2-(2,4,5-trichlorophenoxy)ethanol
SMILESOCCOc1cc(Cl)c(Cl)cc1Cl.OCCOc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/2C8H7Cl3O2/c2*9-5-3-7(11)8(4-6(5)10)13-2-1-12/h2*3-4,12H,1-2H2
InChIKeyIBSIAYNIWCSCSP-UHFFFAOYSA-N
MW483.00 g/mol
LogP6.04
Rot. Bonds6

About 2-(2,4,5-trichlorophenoxy)ethanol

2-(2,4,5-trichlorophenoxy)ethanol (PubChem CID 87745106) has the molecular formula C16H14Cl6O4 and a molecular weight of 483.00 g/mol. Its IUPAC name is 2-(2,4,5-trichlorophenoxy)ethanol.

Molecular Properties

Compound Name2-(2,4,5-trichlorophenoxy)ethanol
PubChem CID87745106
Molecular FormulaC16H14Cl6O4
Molecular Weight483.00 g/mol
Exact Mass479.90
IUPAC Name2-(2,4,5-trichlorophenoxy)ethanol
SMILESOCCOc1cc(Cl)c(Cl)cc1Cl.OCCOc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/2C8H7Cl3O2/c2*9-5-3-7(11)8(4-6(5)10)13-2-1-12/h2*3-4,12H,1-2H2
InChIKeyIBSIAYNIWCSCSP-UHFFFAOYSA-N
XLogP6.04
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.00
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-(2,4,5-trichlorophenoxy)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-1-phenoxyethanol;2-(2,4,5-trichlorophenoxy)ethanol
CID 175162598
2-(4-bromo-2-chlorophenoxy)ethanol
CID 23090761
1,4-dichloro-2,5-bis(3-chloropropoxy)benzene
CID 54022479
1,2,4-trichloro-5-undecoxybenzene
CID 518118
4-(2,4,5-trichlorophenoxy)butanal
CID 155213152
2-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]ethanol
CID 172641394
2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethanol
CID 61075702
2-hydroxyethyl 2-(2,4,5-trichlorophenoxy)propanoate
CID 518191
N-(2-hydroxyethyl)-N-methyl-2-(2,4,5-trichlorophenoxy)acetamide
CID 60652730
3-(5-amino-2-chloro-4-methylphenoxy)propan-1-ol
CID 68604122
N'-hydroxy-2,2-dimethyl-4-(2,4,5-trichlorophenoxy)butanimidamide
CID 77062598
2-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]ethanol
CID 55219524

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,5-trichlorophenoxy)ethanol?
The IUPAC name of 2-(2,4,5-trichlorophenoxy)ethanol (CID 87745106) is 2-(2,4,5-trichlorophenoxy)ethanol.
What is the SMILES notation for 2-(2,4,5-trichlorophenoxy)ethanol?
The canonical SMILES for 2-(2,4,5-trichlorophenoxy)ethanol is OCCOc1cc(Cl)c(Cl)cc1Cl.OCCOc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-(2,4,5-trichlorophenoxy)ethanol?
The InChIKey is IBSIAYNIWCSCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H7Cl3O2/c2*9-5-3-7(11)8(4-6(5)10)13-2-1-12/h2*3-4,12H,1-2H2.
What are the key properties of 2-(2,4,5-trichlorophenoxy)ethanol?
2-(2,4,5-trichlorophenoxy)ethanol has a molecular weight of 483.00 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,5-trichlorophenoxy)ethanol is sourced from PubChem (CID 87745106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).