Summary

IMPPAT Phytochemical identifier: IMPHY006039

Phytochemical name: 1,2,4-Trimethylbenzene

Synonymous chemical names:
1,2,4-trimethyibenzene, 1,2,4-trimethyl benzene, 1,2,4-trimethyl-benzene, 1,2,4-trimethylbenzene, 1,2,44rimethylbenzene, 1,2-4-trimethyl benzene

External chemical identifiers:
CID:7247, ChEMBL:CHEMBL1797280, ChEBI:34039, ZINC:ZINC000001692473, FDASRS:34X0W8052F, SureChEMBL:SCHEMBL60541, MolPort-019-361-390

---

Chemical structure information

SMILES:
Cc1ccc(c(c1)C)C

InChI:
InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3

InChIKey:
GWHJZXXIDMPWGX-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6)C))C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

NP-Likeness score: -1.262

---

Chemical structure download