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Chelist Moleculee
cas:103694-68-4
einecs:
smiles:c1(cc(ccc1)C)CC(CO)(C)C
name:Majantol
MW:178.2707
formula:C12H18O
InChi:
InChiKey:
SMARTS:
Other names
3-(2,2-dimethyl-3-hydroxypropyl)toluene
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Tanimoto index:
The algorithm applies nearest neighbor searching that finds molecules similar to the query object. The calculation applies the Tanimoto (or Jaccard) coefficient that is calculated by the following formula in the case of binary fingerprint (bit string) input: T(A,B) = NA&B/(NA+NB-NA&B) where NA and NB are the number of bits set in the bit strings of molecules A and B, respectively, NA&B is the number of bits that are set in both.

Inventory List where this chemical is present

REACH REG (19180): Reach Registrations (Regulatory)
Skin Sensitisation (269): Skin Sensitisation Dataset (JRC Projects)