[kkm]

Hi
i am into computational physics prediction methods for some research calculations.
while i need to predict characteristics of new materials, i wish to place -OH and -COOH functional groups on same organic molecule. Is it practically possible for them to exist on same compound, either organic or in-organic, though?

[Borek]

Yes, they are called hydroxy acids and they are quite common. You even know some of them, like vitamin C.

[kkm]

Yes, they are called hydroxy acids and they are quite common. You even know some of them, like vitamin C.

Thank you for the reply. Its very helpful to me. Having said the reality, i have few more queries:
1. can I substitute such -OH and -COOH groups as many as possible in any organic chain or cyclic structures?
2. can we assess the toxicology or how toxic they could be if we practically synthesis? to pre-empt potential hazards to humans or environment as a whole?

this would be helpful to me, as even if theoretically get something useful to a research topic, but in practicality, if that is a harmful substance, either we need to take precautions or do not recommend at all.

Regards

[Borek]

1. can I substitute such -OH and -COOH groups as many as possible in any organic chain or cyclic structures?

Yes, but no.

This can be rather complicated. Theoretically speaking yes, you can attempt to replace every hydrogen attached to carbon with a functional group. In reality it is not always possible as produced molecules can be unstable and quickly decompose, functional groups can not fit due to steric reasons (they are too large and there is simply not enough place for them) and so on.

2. can we assess the toxicology or how toxic they could be if we practically synthesis? to pre-empt potential hazards to humans or environment as a whole?

To some extent yes, but as far as I am aware there is more of an art to that than science at the moment. We know some structures/substructures have a strong affinity to biologically important molecules/enzymes or receptors and when we see these structures being part of a molecule we can expect it to have some kind of a biological effects. That's more or less how the designer drugs are made, one takes a known drug and modifies it leaving the active part of the molecule intact. it works other way as well - one can take known inert molecules, and modify it so that it contains a known active substructure. Effects are very hard to predict, there are way too many factors involved.

[kkm]

Hi Borek

Thanks a lot for your simple way of explaining, to get to know a overall understanding of the topic.

While i search for those structures which are having biological effects, so that i can compare with my intended structures, for a general understanding of potential effects, is there any specific source for getting to know such structures?

Kind regards

KKM

[hypervalent_iodine]

Hi Borek

Thanks a lot for your simple way of explaining, to get to know a overall understanding of the topic.

While i search for those structures which are having biological effects, so that i can compare with my intended structures, for a general understanding of potential effects, is there any specific source for getting to know such structures?

Kind regards

KKM

SciFinder is a good resource if you have access to it.