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Chelist Moleculee
cas:107-75-5
einecs:203-518-7
smiles:CC(CCCC(C)(C)O)CC=O
name:Hydroxycitronellal
MW:172.2646
formula:C10H20O2
InChi:
InChiKey:
SMARTS:
Other names
Hydroxycitronellal
7-Hydroxy-3,7-dimethyloctanal
7-hydroxycitronellal

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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

ECVAM VAL STUDY ON SKIN IRRITATION (SIVS) (78): Prospective validation study on RhE test methods (EpiSkinTM, EpiDermTM SIT and SkinEthicTM RHE) for skin irritation (Method Validation)
TOX21 LIST1 (8205): Tox21 Chemical Inventory for High-Throughput Screening (International Research Projects)
REACH PRS (143835): ECHA list of pre-registered substances (Regulatory)
REACH REG (15811): Reach Registrations (Regulatory)
Skin Sensitisation (269): Skin Sensitisation Dataset (JRC Projects)