Fluoranthene

Details

• Internal ID: b93a490a-d435-47f4-bb16-7674068a4ad2
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: fluoranthene
• SMILES (Canonical): C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4
• SMILES (Isomeric): C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4
• InChI: InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H
• InChI Key: GVEPBJHOBDJJJI-UHFFFAOYSA-N
• Popularity: 7,147 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₀
• Molecular Weight: 202.25 g/mol
• Exact Mass: 202.078250319 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 4.49
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 206-44-0
• Idryl
• 1,2-Benzacenaphthene
• Benzo(jk)fluorene
• Benzo[jk]fluorene
• RCRA waste number U120
• 1,2-(1,8-Naphthylene)benzene
• Benzene, 1,2-(1,8-naphthalenediyl)-
• Benzacenaphthylene
• NSC 6803
• 1,2-(1,8-Naphthalenediyl)benzene
• Benzene, 1,2-(1,8-naphthylene)-
• Benzo[j,k]fluorene
• CCRIS 1034
• HSDB 5486
• EINECS 205-912-4
• RCRA waste no. U120
• UNII-360UOL779Z
• DTXSID3024104
• CHEBI:33083
• 360UOL779Z
• Benzo(j,k)fluorene
• NSC-6803
• C16H10
• Fluoranthene, 98%
• DTXCID204104
• Fluoranthene, analytical standard
• 76774-50-0
• CAS-206-44-0
• Fluoranthrene
• Fluroanthene
• ClusterCarbon
• 1,8-Naphthylene)benzene
• BENZO(jk)FLUORANTHENE
• FLUORANTHENE [HSDB]
• FLUORANTHENE [IARC]
• MLS002177805
• CHEMBL355014
• 1,2-(1,8-Naphthalene)benzene
• Benzene,2-(1,8-naphthylene)-
• NSC6803
• HMS2268M14
• WLN: L C6566 1A PJ
• Benzene,2-(1,8-naphthalenediyl)-
• Tox21_201835
• Tox21_300480
• CCG-50891
• MFCD00001184
• STL570455
• AKOS003617663
• NCGC00090998-01
• NCGC00090998-02
• NCGC00090998-03
• NCGC00090998-04
• NCGC00254498-01
• NCGC00259384-01
• AS-39328
• Fluoranthene 10 microg/mL in Cyclohexane
• LS-69112
• SB 00542
• SMR000112026
• Fluoranthene 10 microg/mL in Acetonitrile
• Fluoranthene 100 microg/mL in Acetonitrile
• F0016
• FT-0626446
• C19425
• EN300-177281
• A814763
• Fluoranthene, BCR(R) certified Reference Material
• Q423462
• SR-01000640231-1
• W-107604
• F0074-0087
• Fluoranthene, certified reference material, TraceCERT(R)
• 1D41162B-880B-494F-9960-6EEAC8E4EEE3
• InChI=1/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.8644	86.44%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Lysosomes	0.7333	73.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9616	96.16%
OATP1B3 inhibitior	+	0.9624	96.24%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.4683	46.83%
P-glycoprotein inhibitior	-	0.9525	95.25%
P-glycoprotein substrate	-	0.9801	98.01%
CYP3A4 substrate	-	0.7655	76.55%
CYP2C9 substrate	-	0.8036	80.36%
CYP2D6 substrate	+	0.3525	35.25%
CYP3A4 inhibition	-	0.8309	83.09%
CYP2C9 inhibition	-	0.6504	65.04%
CYP2C19 inhibition	-	0.5184	51.84%
CYP2D6 inhibition	-	0.7662	76.62%
CYP1A2 inhibition	+	0.8047	80.47%
CYP2C8 inhibition	-	0.8497	84.97%
CYP inhibitory promiscuity	+	0.6841	68.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6300	63.00%
Carcinogenicity (trinary)	Warning	0.3871	38.71%
Eye corrosion	-	0.6096	60.96%
Eye irritation	+	0.9940	99.40%
Skin irritation	+	0.9258	92.58%
Skin corrosion	-	0.9301	93.01%
Ames mutagenesis	+	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7345	73.45%
Micronuclear	-	0.6272	62.72%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	+	0.9040	90.40%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	+	0.7586	75.86%
Acute Oral Toxicity (c)	III	0.7918	79.18%
Estrogen receptor binding	+	0.9179	91.79%
Androgen receptor binding	+	0.5656	56.56%
Thyroid receptor binding	+	0.6814	68.14%
Glucocorticoid receptor binding	+	0.7693	76.93%
Aromatase binding	+	0.7419	74.19%
PPAR gamma	+	0.7711	77.11%
Honey bee toxicity	-	0.8952	89.52%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.9600	96.00%
Fish aquatic toxicity	+	0.9839	98.39%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	39810.7 nM	Potency	via CMAUP
CHEMBL4159	Q99714	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	39810.7 nM; 39810.7 nM	Potency; Potency	via CMAUP; via CMAUP
CHEMBL1287622	Q9Y468	Lethal(3)malignant brain tumor-like protein 1	28183.8 nM	Potency	via CMAUP
CHEMBL4040	P28482	MAP kinase ERK2	39810.7 nM	Potency	via CMAUP
CHEMBL3797	Q13315	Serine-protein kinase ATM	35481.3 nM	Potency	via CMAUP
CHEMBL1963	P16473	Thyroid stimulating hormone receptor	39810.7 nM; 39810.7 nM	Potency; Potency	via CMAUP; via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.82%	82.69%
CHEMBL2535	P11166	Glucose transporter	88.88%	98.75%
CHEMBL2581	P07339	Cathepsin D	86.79%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.31%	91.11%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	85.20%	96.67%
CHEMBL308	P06493	Cyclin-dependent kinase 1	83.01%	91.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.70%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.91%	86.33%

Plants that contains it

• Elsholtzia ciliata
• Pinellia ternata
• Saxifraga stolonifera
• Trichosanthes rosthornii

Cross-Links

• PubChem: 9154
• NPASS: NPC255345
• ChEMBL: CHEMBL355014
• LOTUS: LTS0116159
• wikiData: Q423462