An environmentally friendly chelating agent, tetrasodium iminodisuccinate (IDS), was investigated as an inhibitor in the simulated concrete pore solution on Q235 carbon steel by using Tafel polarization (TF), electrochemical impedance spectroscopy (EIS) and surface morphology tests. The EIS and TF results indicate that the IDS is a mixed type of inhibitor and exhibits excellent protection efficiency (97.54%) at 200 mg/L. Furthermore, based on the Langmuir adsorption isotherm, IDS protects carbon steel through physical and chemical adsorption. Besides, density functional theory (DFT) and molecular dynamics (MD) simulations are applied to explore the inhibition mechanism to support the experimental data, indicating that IDS can be used as a new green corrosion inhibitor.