DegreesOfUnsaturation Calculate

Overview

Calculate degrees of unsaturation (DoU, also called index of hydrogen deficiency or degree of unsaturation) from a molecular formula. Uses the formula DoU = (2C + 2 + N - H - X) / 2 where X = total halogens (F, Cl, Br, I). Oxygen and sulfur do not affect DoU. Accepts either a formula string (e.g., 'C6H6') or explicit atom counts. Returns DoU value with structural interpretation: 0 = saturated, 1 = one ring or double bond, 4 = benzene ring, etc. Half-integer DoU indicates a formula error for neutral molecules.

Status

The most recent probe succeeded. Safe to call from the agent today.

Last probed

1d ago

Last success

1d ago

Last latency

100ms

Schema

JSON Schema the agent (or your API call) must match.

{
  "properties": {
    "Br": {
      "description": "Number of bromine atoms",
      "type": "integer"
    },
    "C": {
      "description": "Number of carbon atoms (use if formula not provided)",
      "type": "integer"
    },
    "Cl": {
      "description": "Number of chlorine atoms",
      "type": "integer"
    },
    "F": {
      "description": "Number of fluorine atoms",
      "type": "integer"
    },
    "H": {
      "description": "Number of hydrogen atoms (use if formula not provided)",
      "type": "integer"
    },
    "N": {
      "description": "Number of nitrogen atoms (default 0)",
      "type": "integer"
    },
    "S": {
      "description": "Number of sulfur atoms (does not affect DoU)",
      "type": "integer"
    },
    "formula": {
      "description": "Molecular formula string (e.g., 'C6H6', 'C8H15ClN2O2'). Alternative to explicit atom counts.",
      "type": "string"
    },
    "iodine": {
      "description": "Number of iodine atoms",
      "type": "integer"
    },
    "operation": {
      "description": "Operation type",
      "enum": [
        "calculate"
      ],
      "type": "string"
    },
    "oxygen": {
      "description": "Number of oxygen atoms (does not affect DoU, tracked for formula display)",
      "type": "integer"
    }
  },
  "required": [
    "operation"
  ],
  "type": "object"
}

Examples (1)

{
  "Br": 1,
  "C": 1,
  "Cl": 1,
  "F": 1,
  "H": 1,
  "N": 1,
  "S": 1,
  "iodine": 1,
  "operation": "",
  "oxygen": 1
}

Identifiers

Catalog ID

tu_DegreesOfUnsaturation_calculate

Tool name

DegreesOfUnsaturation_calculate

Added

2026-05-01 00:58Z

Tags

tooluniverse