Benzene

Details

• Internal ID: 4249d245-ff19-4bc3-9799-b94e2c87f5fb
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: benzene
• SMILES (Canonical): C1=CC=CC=C1
• SMILES (Isomeric): C1=CC=CC=C1
• InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
• InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N
• Popularity: 154,283 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₆
• Molecular Weight: 78.11 g/mol
• Exact Mass: 78.0469501914 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.69
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• benzol
• 71-43-2
• Cyclohexatriene
• benzole
• Pyrobenzole
• Benzine
• Benzen
• Phenyl hydride
• Coal naphtha
• Pyrobenzol
• Mineral naphtha
• Phene
• Bicarburet of hydrogen
• Benzolene
• Motor benzol
• Benzeen
• Benzin
• Benzolo
• Fenzen
• [6]Annulene
• Nitration benzene
• (6)Annulene
• Benzol 90
• NCI-C55276
• Benzine (Obs.)
• Rcra waste number U019
• Benzin (Obs.)
• Benzinum
• Caswell No. 077
• Benzene, pure
• 1,3,5-cyclohexatriene
• Benzeen [Dutch]
• Benzen [Polish]
• Fenzen [Czech]
• Benzolo [Italian]
• CCRIS 70
• HSDB 35
• NSC 67315
• UN 1114
• CHEBI:16716
• EINECS 200-753-7
• EPA Pesticide Chemical Code 008801
• DTXSID3039242
• Benzene-13C
• AI3-00808
• UNII-J64922108F
• BENZENE (BENZOL)
• Benzene-1,4-d2
• NSC-67315
• UN1114
• Benzene-1,2,3,5-d4
• Benzene (including benzene from gasoline)
• DTXCID20135
• C6H6
• CHEMBL277500
• 26181-88-4
• Benzene-1,2,4,5-d4
• J64922108F
• EC 200-753-7
• BENZENE (1,3,5-D3)
• NSC67315
• MFCD00003009
• 54682-86-9
• BENZENE (IARC)
• BENZENE [IARC]
• BENZENE (MART.)
• BENZENE [MART.]
• Benzene, labeled with carbon-14 and tritium
• phenylmanganese iodide
• BNZ
• Benzene 100 microg/mL in Methanol
• Benzene, ACS reagent, >=99.0%
• ACETONE IMPURITY C (EP IMPURITY)
• ACETONE IMPURITY C [EP IMPURITY]
• 14941-52-7
• BIPERIDEN HYDROCHLORIDE IMPURITY F (EP IMPURITY)
• BIPERIDEN HYDROCHLORIDE IMPURITY F [EP IMPURITY]
• Benceno
• Benzolum
• Naphtha
• Varsol
• Mineral thinner
• Nafta
• Solvent naphtha
• Light ligroin
• p-benzene
• Rubber solvent
• :benzene
• benzene-
• Aromatic solvent
• benzin/obsolete/
• Unleaded gasoline
• Skelly-solve H
• Skelly-solve R
• Skelly-solve S
• benzine/obsolete/
• Mineral turpentine
• 1hyz
• 1swi
• HI-Flash naphtha
• Super VMP
• [6]-annulene
• Benzene ACS Grade
• Hydrotreated naphtha
• Amsco H-J
• Amsco H-SB
• High solvent naphtha
• Benzene, for HPLC
• Benzin B70
• Caswell no 077
• Naphtha (coal tar)
• Naphtha, hydrotreated
• {[6]Annulene}
• Skelly-solve S-66
• MINERAL NAPHTA
• Ph-H
• Benzyna DO lakierow C
• Phenyl; Phenyl Radical
• 2z9g
• 4i7j
• BNZ (CHRIS Code)
• Hi-flash naphthayethylen
• PTN (CHRIS Code)
• BENZENE [VANDF]
• BENZINUM [HPUS]
• Benzene + aniline combo
• BENZENE [HSDB]
• BENZENE [MI]
• 62485-97-6
• Rubber solvent (Naphtha)
• WLN: RH
• BENZENE [USP-RS]
• BENZENE [WHO-DD]
• VM & P NAPTHA
• benzene,iodomanganese(1+)
• Epitope ID:116867
• Benzene, purification grade
• Naphtha VM & P, regular
• Benzene, analytical standard
• UNII-13T6W0J5RE
• Benzene, LR, >=99%
• ghl.PD_Mitscher_leg0.503
• Benzene, anhydrous, 99.8%
• Naphtha VM & P, high flash
• Crude solvent coal tar naphtha
• Benzene, AR, >=99.5%
• UNII-O3L624621X
• Benzyna DO lakierow C [Polish]
• HSDB 2892
• 3,4-DNH
• 1l83
• 220l
• 223l
• Benzene 10 microg/mL in Methanol
• trans-N-Methylphenylcyclopropylamine
• BCP26158
• Benzene 20 microg/mL in Triacetin
• Benzene, for HPLC, >=99.8%
• Benzene, for HPLC, >=99.9%
• EINECS 232-443-2
• Naphtha 49 degree be-coal tar type
• NAPHTHA V.M.+ P., REGULAR
• Naphtha VM & P, 50 degree flash
• Tox21_202487
• 1,3-Cyclohexadiene-5,6-diylradical
• BDBM50167939
• BM 613
• NA1114
• NA1136
• NA1137
• NA1255
• NA1256
• NA1271
• NA2553
• STL264205
• UN1136
• UN1137
• UN1255
• UN1256
• UN1271
• UN2553
• Benzene 5000 microg/mL in Methanol
• Benzene, purum, >=99.0% (GC)
• AKOS008967253
• LS-1605
• Benzene [UN1114] [Flammable liquid]
• Benzene, SAJ first grade, >=99.0%
• CAS-71-43-2
• NAPHTHA V.M.+ P., HIGH FLASH
• USEPA/OPP Pesticide Code: 008801
• Benzene [UN1114] [Flammable liquid]
• Benzene, JIS special grade, >=99.5%
• erythro-Phenyl-2-piperidyl-carbinol,(-)
• NCGC00090744-01
• NCGC00090744-02
• NCGC00163890-01
• NCGC00163890-02
• NCGC00260036-01
• trans-N, N-Dimethylphenylcyclopropylamine
• 8030-30-6
• Cc-34,(+/-)
• RNG
• B0020
• FT-0622636
• FT-0622637
• FT-0622667
• FT-0627856
• FT-0657604
• Q0038
• Q2270
• NAPHTHA V.M.+ P., 50 DEGREES FLASH
• Benzene 30 microg/mL in N,N-Dimethylacetamide
• Benzene, ACS spectrophotometric grade, >=99%
• C01407
• EC 232-443-2
• TRANSGENIC MODEL EVALUATION II (BENZENE)
• Benzene, ReagentPlus(R), thiophene free, >=99%
• InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6
• Benzene, puriss. p.a., Reag. Ph. Eur., >=99.7%
• Q26841227
• Benzene, Pharmaceutical Secondary Standard; Certified Reference Material
• Benzene, puriss., absolute, over molecular sieve (H2O <=0.005%), >=99.5% (GC)
• 25053-22-9
• Benzene; See 1910.1028. See Table Z-2 for the limits applicable in the operations or sectors excluded in 1910.1028(d)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	+	0.9091	90.91%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Lysosomes	0.5061	50.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9781	97.81%
OATP1B3 inhibitior	+	0.9682	96.82%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9131	91.31%
P-glycoprotein inhibitior	-	0.9877	98.77%
P-glycoprotein substrate	-	0.9981	99.81%
CYP3A4 substrate	-	0.8955	89.55%
CYP2C9 substrate	-	0.8088	80.88%
CYP2D6 substrate	-	0.7106	71.06%
CYP3A4 inhibition	-	0.9769	97.69%
CYP2C9 inhibition	-	0.9444	94.44%
CYP2C19 inhibition	-	0.9484	94.84%
CYP2D6 inhibition	-	0.9647	96.47%
CYP1A2 inhibition	-	0.7641	76.41%
CYP2C8 inhibition	-	0.9930	99.30%
CYP inhibitory promiscuity	-	0.7685	76.85%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5564	55.64%
Carcinogenicity (trinary)	Warning	0.5524	55.24%
Eye corrosion	+	1.0000	100.00%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.9833	98.33%
Skin corrosion	-	0.5000	50.00%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8477	84.77%
Micronuclear	-	0.9191	91.91%
Hepatotoxicity	+	1.0000	100.00%
skin sensitisation	+	0.9759	97.59%
Respiratory toxicity	-	0.9667	96.67%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.6067	60.67%
Acute Oral Toxicity (c)	III	0.8411	84.11%
Estrogen receptor binding	-	0.9119	91.19%
Androgen receptor binding	-	0.8809	88.09%
Thyroid receptor binding	-	0.8420	84.20%
Glucocorticoid receptor binding	-	0.8523	85.23%
Aromatase binding	-	0.8889	88.89%
PPAR gamma	-	0.8724	87.24%
Honey bee toxicity	-	0.8823	88.23%
Biodegradation	+	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.8623	86.23%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4096	P04637	Cellular tumor antigen p53	4 nM; 4 nM	Potency; Potency	via CMAUP; via Super-PRED
CHEMBL1963	P16473	Thyroid stimulating hormone receptor	7943.3 nM; 39810.7 nM; 7943.3 nM; 39810.7 nM	Potency; Potency; Potency; Potency	via CMAUP; via CMAUP; via CMAUP; via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
No predicted targets yet!

Plants that contains it

• Ananas comosus
• Basella alba
• Capsicum annuum
• Citrus × aurantium
• Curcuma longa
• Dracaena cochinchinensis
• Elsholtzia ciliata
• Helianthus tuberosus
• Humulus lupulus
• Juglans nigra
• Manilkara zapota
• Phaseolus vulgaris
• Swertia japonica

Cross-Links

• PubChem: 241
• NPASS: NPC11150
• ChEMBL: CHEMBL277500
• LOTUS: LTS0177573
• wikiData: Q2270