During the IUPAC International Chemical Identifier (InChI) Subcommittee meeting in Glasgow last month, we touched upon the issue of normalisation of metal complexes. I did not realise before that even simple entity such as chromate(2−), drawn in different ways (a)—(c), will give different InChIs. (And different standard InChIs as well; and InChIKeys too.) This is, I am told, because the current InChI algorithm involves “disconnection” of metals before “normalisation”, while it really should do normalisation first. Bother.
![[Cr(O)2(O-)2]](https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEiMl79HNr0UpiyYYGh19PXfrVS8tgjZpGFAXZVCc4UOf9mkbRi22X04ihTqlc4kIt3MhjkoadFSu1o4S_bm2B_MrMmvKwlJB__guvw6LTHk2KhQpN1daOMI2lDyeUkHefZXhMy2pw/s320/%5BCr(O)2(O-)2%5D.png)
InChI=1/Cr.4O/q;;;2*-1 | ![[Cr(O)4]2-](https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEig_6nDbBjkdqedyqMZqcaqsMjAKQTNTh6qfYC695EGI2cTTKtyAbJh13mjeVrv_7wLrr6mcW1FMJVxrR1n9JCZHH9R5Dwb-gWMGpJSDl2_VwEirZWvOGQv359HmZuN3mLmDDS19A/s320/%5BCr(O)4%5D2-.png)
InChI=1/Cr.4O/q-2;;;; | ![[Cr(2+)(O-)4]](https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEhcX_-K6YsWcufdFVEykYISID9dKdDFxNYAtXgcZvGq4cOeyXrwgE4DhOAAQVRu23tiP0soKyY7s05pGIabeMwIZX1YoPhL73RGw6zuauvpkJ9w5DQMnLqzS9PTzcO0tsKc1yoYVg/s320/%5BCr(2+)(O-)4%5D.png)
InChI=1/Cr.4O/q+2;4*-1 |
| (a) | (b) | (c) |
|---|
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