Octabenzone

Details

• Internal ID: 7f09e689-3994-4bc5-bfb5-7ed31f7bede9
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: (2-hydroxy-4-octoxyphenyl)-phenylmethanone
• SMILES (Canonical): CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O
• SMILES (Isomeric): CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O
• InChI: InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3
• InChI Key: QUAMTGJKVDWJEQ-UHFFFAOYSA-N
• Popularity: 97 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₃
• Molecular Weight: 326.40 g/mol
• Exact Mass: 326.18819469 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 5.36
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

• Benzophenone-12
• 2-HYDROXY-4-(OCTYLOXY)BENZOPHENONE
• Benzophenone 12
• Benzon OO
• 2-Hydroxy-4-octoxybenzophenone
• Sumisorb 130
• Rhodialux P
• Seikalizer E
• Zislizer E
• Octabenzona
• Carstab 700
• Viosorb 130
• 2-Benzoyl-5-(octyloxy)phenol
• Sanduvor 3035
• Aduvex 248
• Uvinul 408
• Uvinul M 408
• 4-(Octyloxy)-2-hydroxybenzophenone
• 2-Hydroxy-4-(n-octoxy)benzophenone
• 4-Octoxy-2-hydroxybenzophenone
• Octabenzonum
• UV 531
• Biosorb 130
• Mark 1413
• 2-Hydroxy-4-(n-octyloxy)benzophenone
• 2-Benzoyl-5-octyloxyphenol
• Methanone, [2-hydroxy-4-(octyloxy)phenyl]phenyl-
• UV Absorber HOB
• Lowilite 22
• Octabenzone [USAN:INN]
• Octabenzonum [INN-Latin]
• Octabenzona [INN-Spanish]
• 4-n-Octyloxy-2-hydroxybenzophenone
• UVA 1
• UV 1 (ultroviolet absorber)
• Octabenzon
• 2-Hydorxy-4-octoxybenzophenone
• 2-Hydroxy-4-oktyloxybenzofenon
• NSC 163400
• DTXSID9027441
• HSDB 5858
• 2-Hydroxy-4-(octyloxy)benzophenon
• (2-hydroxy-4-octoxyphenyl)-phenylmethanone
• EINECS 217-421-2
• 4-(n-Octyloxy)-2-hydroxybenzophenone
• Hostavin ARO 8
• (2-Hydroxy-4-(octyloxy)phenyl)phenylmethanone
• NSC-163400
• 2-Hydroxy-4-oktyloxybenzofenon [Czech]
• BRN 1915198
• Octabenzone (USAN)
• Methanone, (2-hydroxy-4-(octyloxy)phenyl)phenyl-
• UNII-73P3618V2E
• Specta-srob UV 531
• OCTABENZONE [MI]
• [2-Hydroxy-4-(octyloxy)phenyl]phenylmethanone
• OCTABENZONE [INN]
• OCTABENZONE [HSDB]
• OCTABENZONE [USAN]
• UV 1 (ultraviolet absorber)
• DTXCID107441
• 2-Hydroxy-4-(octoxy)benzophenone
• 4-(Octoxy)-2-hydroxybenzophenone
• EC 217-421-2
• Octabenzonum (INN-Latin)
• Octabenzona (INN-Spanish)
• 217-421-2
• AntiUV P
• 2Benzoyl5octyloxyphenol
• SpectraSorb UV 531
• RefChem:167545
• 2Hydorxy4octoxybenzophenone
• 2Hydroxy4octoxybenzophenone
• 2Hydroxy4oktyloxybenzofenon
• 4Octoxy2hydroxybenzophenone
• BENZON 00
• 2Hydroxy4octyloxybenzophenone
• 2Hydroxy4noctyloxybenzophenone
• 4nOctyloxy2hydroxybenzophenone
• 2Hydroxy4(noctoxy)benzophenone
• 2Hydroxy4(octyloxy)benzophenon
• 2Hydroxy4(octyloxy)benzophenone
• 4(Octyloxy)2hydroxybenzophenone
• UNII73P3618V2E
• 2Hydroxy4(noctyloxy)benzophenone
• BENZOPHENONE-12 [INCI]
• Benzophenone, 2hydroxy4(octyloxy)
• (2Hydroxy4(octyloxy)phenyl)phenylmethanone
• Methanone, (2hydroxy4(octyloxy)phenyl)phenyl
• METHANONE, (2-HYDROXY-4-(OCTYLOXY)PHENYL)PHENYL-(9CI)
• QUAMTGJKVDWJEQ-UHFFFAOYSA-N
• 1843-05-6
• 2-Hydroxy-4-n-octyloxybenzophenone
• (2-Hydroxy-4-(octyloxy)phenyl)(phenyl)methanone
• Chimassorb 81
• Spectra-Sorb UV 531
• Cyasorb UV 531
• 2-Hydroxy-4-octyloxybenzophenone
• Advastab 46
• Benzophenone, 2-hydroxy-4-(octyloxy)-
• UF 4
• UV 1
• Anti-UV P
• 2-hydroxy-4-n-octoxybenzophenone
• C21H26O3
• MFCD00027327
• UV-531
• (2-hydroxy-4-octoxy-phenyl)-phenyl-methanone
• NSC163400
• 73P3618V2E
• NCGC00164173-02
• [2-hydroxy-4-(octyloxy)phenyl](phenyl)methanone
• 2-?Hydroxy-?4-?(octyloxy)?benzophenone
• CAS-1843-05-6
• 2-hydroxy-4-n-octoxy benzophenone
• 2-hydroxy-4-(octyloxy) benzophenone
• SCHEMBL27387
• MLS004734641
• BIDD:ER0400
• orb1705828
• CHEMBL1977129
• SCHEMBL29351273
• MSK3451
• CHEBI:135390
• 2-hydroxy-4-n-octoxybenzo-phenone
• HY-B1712
• Tox21_112089
• Tox21_201383
• Tox21_300484
• MSK3451-100A
• AKOS003382208
• Tox21_112089_1
• DS-3360
• 2-hydroxy-4-octyloxyphenyl phenyl ketone
• NCGC00164173-01
• NCGC00164173-03
• NCGC00164173-04
• NCGC00164173-05
• NCGC00164173-06
• NCGC00254284-01
• NCGC00258934-01
• 2-HYDROXY-4-OCTYLOXY-BENZOPHENONE
• AC-26244
• MSK3451-1000
• SMR000112471
• 2-Hydroxy-4-(octyloxy)benzophenone, 98%
• 2-Hydroxy-4-(octyloxy)benzophenone, 99%
• DB-065464
• 2-Hydroxy-4-N-Octoxybenzophenone(UV-531)
• CS-0013713
• H0288
• NS00005821
• ST45025670
• D00441
• E80428
• F235535
• Methanone, 2-hydroxy-4-(octyloxy)phenyl phenyl-
• SR-01000940552
• Q7076680
• SR-01000940552-2
• Methanone, {[2-hydroxy-4-(octyloxy)phenyl]phenyl-}
• 2-Hydroxy-4-(octyloxy)benzophenone Solution in Acetonitrile, 1000?g/mL
• 2-Hydroxy-4-(octyloxy)benzophenone Solution in Acetonitrile, 100ug/mL
• Octabenzone;2-Hydroxy-4-n-octoxybenzophenone;2'-Hydroxy-4'-n-octyloxybenzophenone; 2-Hydroxy-4-(octyloxy)benzophenone; [2-Hhydroxy-4-(octyloxy)phenyl]phenylmethanone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.5433	54.33%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8929	89.29%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9061	90.61%
OATP1B3 inhibitior	+	0.9468	94.68%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.7199	71.99%
P-glycoprotein inhibitior	+	0.5989	59.89%
P-glycoprotein substrate	-	0.8359	83.59%
CYP3A4 substrate	-	0.5332	53.32%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7677	76.77%
CYP3A4 inhibition	-	0.8258	82.58%
CYP2C9 inhibition	-	0.6332	63.32%
CYP2C19 inhibition	+	0.8731	87.31%
CYP2D6 inhibition	-	0.8443	84.43%
CYP1A2 inhibition	+	0.8803	88.03%
CYP2C8 inhibition	+	0.9251	92.51%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7823	78.23%
Carcinogenicity (trinary)	Non-required	0.6346	63.46%
Eye corrosion	-	0.9864	98.64%
Eye irritation	+	0.5412	54.12%
Skin irritation	-	0.7046	70.46%
Skin corrosion	-	0.9590	95.90%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6677	66.77%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8325	83.25%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.7778	77.78%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.5433	54.33%
Acute Oral Toxicity (c)	IV	0.6329	63.29%
Estrogen receptor binding	+	0.9163	91.63%
Androgen receptor binding	+	0.9535	95.35%
Thyroid receptor binding	+	0.7148	71.48%
Glucocorticoid receptor binding	+	0.5926	59.26%
Aromatase binding	+	0.7853	78.53%
PPAR gamma	+	0.5805	58.05%
Honey bee toxicity	-	0.9743	97.43%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9974	99.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	98.22%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.66%	86.33%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.64%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.48%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.26%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.89%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.79%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.75%	90.17%
CHEMBL2535	P11166	Glucose transporter	89.76%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.52%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.44%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	87.99%	94.73%
CHEMBL4208	P20618	Proteasome component C5	85.56%	90.00%
CHEMBL3891	P07384	Calpain 1	82.63%	93.04%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	81.42%	80.33%

Plants that contains it

• Coniogramme japonica
• Pinus sibirica

Cross-Links

• PubChem: 15797
• LOTUS: LTS0194549
• wikiData: Q7076680