Metabolite 2-bromoethanol

Name
2-bromoethanol
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Z33995S34R
CAS number
Not Available
Weight
Average: 138.992
Monoisotopic: 137.968028
Chemical Formula
C3H7BrO
InChI Key
DBTWOTKWIVISQR-UHFFFAOYSA-N
InChI
InChI=1S/C3H7BrO/c1-3(4)2-5/h3,5H,2H2,1H3
IUPAC Name
2-bromopropan-1-ol
SMILES
[H]C([H])C([H])(Br)CO
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0079-0900000000-f198aefec6c826692d6a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002r-7900000000-6eadb60e961c9da57ab4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0076-5900000000-ccb8449900b021ea54d9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-2c0de107051d81bce897
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9800000000-d8bb14cd5a146f59a054
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-851793c2b797c9d869c6
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-116.15641
predicted
DeepCCS 1.0 (2019)
[M+H]+118.05208
predicted
DeepCCS 1.0 (2019)
[M+Na]+125.278595
predicted
DeepCCS 1.0 (2019)
ChemSpider
11221
Predicted Properties
PropertyValueSource
Water Solubility59.7 mg/mLALOGPS
logP0.83ALOGPS
logP0.75Chemaxon
logS-0.37ALOGPS
pKa (Strongest Acidic)14.54Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity25.01 m3·mol-1Chemaxon
Polarizability10.22 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon