Tox21_202514

Synopsis, Chemistry

APIs // Active Pharmaceutical Ingredients

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Also known as: U96pkg90jq, Ccris 3195, Hsdb 2878, Einecs 203-039-3, Unii-u96pkg90jq, Ai3-23119

Molecular Formula

C₁₀H₁₀Fe

Molecular Weight

186.03 g/mol

InChI Key

KTWOOEGAPBSYNW-UHFFFAOYSA-N

FDA UNII

U96PKG90JQ

1 2D Structure

Tox21_202514

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

cyclopenta-1,3-diene;iron(2+)

2.1.2 InChI

InChI=1S/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/q2*-1;+2

2.1.3 InChI Key

KTWOOEGAPBSYNW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

[CH-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2]

2.2 Other Identifiers

2.2.1 UNII

U96PKG90JQ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Dicyclopentadienyliron

2. Ferrocene

2.3.2 Depositor-Supplied Synonyms

1. U96pkg90jq

2. Ccris 3195

3. Hsdb 2878

4. Einecs 203-039-3

5. Unii-u96pkg90jq

6. Ai3-23119

7. Ferrocene [mi]

8. Ferrocene [hsdb]

9. Dsstox_cid_5326

10. Ec 203-039-3

11. Dsstox_rid_77749

12. Dsstox_gsid_25326

13. Bis( Cyclopentadienyl)eisen(ii)

14. Tox21_202514

15. Ncgc00091936-01

16. Ncgc00260063-01

17. Cas-102-54-5

18. Q211972

19. Bis(cyclopentadienyl)iron, Di(cyclopentadienyl)iron

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₀Fe
Molecular Weight	186.03 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	186.013186 g/mol
Monoisotopic Mass	186.013186 g/mol
Topological Polar Surface Area	0 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	11.6
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3