COMPUTED DESCRIPTORS
| Molecular Weight | 170.21 g/mol |
|---|---|
| XLogP3 | -1.8 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Exact Mass | 170.105527694 g/mol |
| Monoisotopic Mass | 170.105527694 g/mol |
| Topological Polar Surface Area | 73.1 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 193 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
N-(2-Cyanoethyl)valine is a modified amino acid that arises from acrylonitrile modification of N-terminal amino acid in hemoglobin. It is used as a biomarker of long term or historical exposure to acrylonitrile (a byproduct of smoking cigarettes). The free amino acid arises from proteolytic degradation of hemoglobin.