2-Ethylnaphthalene

  • GreenMolBD CID : 104
  • Molecular Formula : C12H12
  • Molecular Weight : 156.228
  • Exact Molecular Mass : 156.094
  • IUPAC Name : 2-ethylnaphthalene
  • InChI : InChI=1S/C12H12/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h3-9H,2H2,1H3
  • InChI Key : RJTJVVYSTUQWNI-UHFFFAOYSA-N
  • Canonical SMILES : CCC1=CC2=CC=CC=C2C=C1
  • Isomeric SMILES : CCc1ccc2ccccc2c1
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

1.2. Taxonomy Tree

1.3. Alternative Parent

Aromatic hydrocarbons; Polycyclic hydrocarbons; Unsaturated hydrocarbons;

1.4. Molecular Framework

Aromatic homopolycyclic compounds

1.5. Substituents

Naphthalene; Aromatic hydrocarbon; Polycyclic hydrocarbon; Unsaturated hydrocarbon; Hydrocarbon; Aromatic homopolycyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
3.40217 0 0 0 12 1 10 11 5.3326 249.746 171.044 0.625549

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
21.733726 0.26 -4.564 -8.75637 -0.371 4.193

4. Compound Reactivity

DLP nRFG nLMR
6 0 1

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Non-Carcinogen Mutagen Non-Toxic 4.09314 57053 0.108442 Mild Strong Mild Non-Degradable 0.00449984 1.21788

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No Yes Yes Yes Yes

7. Synonyms

Name
2-ETHYLNAPHTHALENE
Naphthalene, 2-ethyl-
939-27-5
beta-Ethylnaphthalene
.beta.-Ethylnaphthalene
2-Ethyl-naphthalene
EINECS 213-360-0
NSC 59389
CHEMBL370944
RJTJVVYSTUQWNI-UHFFFAOYSA-N
MFCD00004127
SBB061449
NSC59389
Naphthalene, 2-ethyl
ACMC-209ro6
2-Ethylnaphthalene, >=99%
AC1L226U
WLN: L66J C2
DTXSID9061330
CTK3I7580
RJTJVVYSTUQWNI-UHFFFAOYSA-
ZINC1689599
5965AF
ANW-40132
BDBM50159278
NSC-59389
AKOS015912895
FCH1115754
MCULE-6949003649
VZ24528
CC-10533
CJ-28015
KB-68627
LS-94684
OR001578
DB-057450
TC-128877
E0147
FT-0612288
ST51047462
C-03570
I14-48875
InChI=1/C12H12/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h3-9H,2H2,1H3

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
2-Ethylnaphthalene
Abelmoschus esculentus (L.) Moench Pod 3

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID
107 Cytochrome P450 1A2 Homo sapiens 19000 10.1021/jm0489713 15916432
74 Cytochrome P450 2A5 Mus musculus 4800 10.1021/jm049536b 15658857
74 Cytochrome P450 2A5 Mus musculus 4797 10.1016/j.ejmech.2008.11.010 19110342
75 Cytochrome P450 2A6 Homo sapiens 12000 10.1021/jm049536b 15658857
75 Cytochrome P450 2A6 Homo sapiens 11995 10.1016/j.ejmech.2008.11.010 19110342
108 cytochrome P450 family 1 subfamily A member 2 CYP1A2 Homo sapiens 19 241334
76 cytochrome P450 family 2 subfamily A member 6 CYP2A6 Homo sapiens 11.995 420671
76 cytochrome P450 family 2 subfamily A member 6 CYP2A6 Homo sapiens 12 241172
77 cytochrome P450, family 2, subfamily a, polypeptide 5 Cyp2a5 Mus musculus 4.79733 420670
77 cytochrome P450, family 2, subfamily a, polypeptide 5 Cyp2a5 Mus musculus 4.8 241174

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
24894533Sigma-AldrichSource URLSource DetailE40005_ALDRICHSource Record URL
223513369A&J Pharmtech CO., LTD.Source URLSource DetailCJ-28015Source Record URL
204409872TractusSource URLSource DetailTC-128877Source Record URL
256254478ZINCSource URLSource DetailZINC1689599Source Record URL
349486578Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM1004720Source Record URL
143435439TimTecSource URLSource DetailSBB061449Source Record URL
143801097TimTecSource URLSource DetailST51047462Source Record URL
254805197Achemo Scientific LimitedSource URLSource DetailAC-21299Source Record URL
310272899Glentham Life Sciences Ltd.Source URLSource DetailGL2421Source Record URL
316468231abcr GmbHSource URLSource DetailAB251385Source Record URL
104332355ABI ChemSource URLSource DetailAC1L226USource Record URL
340511233LGC StandardsSource URLSource DetailDRE-C20793200Source Record URL
241168135ChemMolSource URLSource Detail99177239Source Record URL
135376239ISpharmSource URLSource DetailI14-48875Source Record URL
318254997Chem-Space.com DatabaseSource URLSource DetailCSC000033465Source Record URL
87569442TCI (Tokyo Chemical Industry)Source URLSource DetailE0147Source Record URL
252492985AK Scientific, Inc. (AKSCI)Source URLSource Detail5965AFSource Record URL
202827612Debye Scientific Co., LtdSource URLSource DetailDB-057450Source Record URL
164797444Finetech Industry LimitedSource URLSource DetailFT-0612288Source Record URL
206249635Vesino Industrial Co., LtdSource URLSource DetailVZ24528Source Record URL
85085994MP BiomedicalsSource URLSource Detail158004Source Record URL
56368197MP BiomedicalsSource URLSource Detail212169Source Record URL
374066572Combi-BlocksSource URLSource DetailQG-3613Source Record URL
162091992Chembase.cnSource URLSource Detail104991Source Record URL
162299379AchemicaSource URLSource DetailACMC-209ro6Source Record URL
322083497Pi ChemicalsSource URLSource DetailPI-25977Source Record URL
252368953AHH Chemical co.,ltdSource URLSource DetailMT-12594Source Record URL
162755898ChemTikSource URLSource DetailCTK3I7580Source Record URL
253217701MculeSource URLSource DetailMCULE-6949003649Source Record URL
163776804Nanjing KaimuboSource URLSource DetailKB-68627Source Record URL
355094305MuseChemSource URLSource DetailR069065Source Record URL
57328256NovoSeekSource URLSource Detail13652Source Record URL
152052314AKos Consulting & SolutionsSource URLSource DetailAKOS015912895Source Record URL
3133232ChemExper Chemical DirectorySource URLSource DetailHcl@@LdbbRRkCt`@@T@@@Source Record URL
160807633AnwardSource URLSource DetailANW-40132Source Record URL
342429521Wubei-BiochemSource URLSource DetailWB001735SUSource Record URL
3603859591717 CheMall CorporationSource URLSource DetailBG07227247Source Record URL
347630593LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN01742134Source Record URL