7H-Furo[3,2-g][1]benzopyran-7-one,9-methoxy-

NTP 10th Report on Carcinogens. IARC Cancer Review: Group 1 IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of chemicals to Man . 7 ,1987,p. 243.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Human Inadequate Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of chemicals to Man . 24 ,1980,p. 101.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Inadequate Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of chemicals to Man . 24 ,1980,p. 101.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.

The Xanthotoxin is an organic compound with the formula C₁₂H₈O₄. The IUPAC name of this chemical is 9-methoxyfuro[3,2-g]chromen-7-one. With the CAS registry number 298-81-7, it is also named as 6-Hydroxy-7-methoxy-5-benzofuranacrylic Acid d-Lactone. The product's categories are Intermediates & Fine Chemicals; Pharmaceuticals; Cytochrome P450 isozyme. Besides, it is a crystalline solid, which can be used in treatment of psoriasis and mycosis fungoides.

Physical properties about Xanthotoxin are: (1)ACD/LogP: 1.52; (2)ACD/LogD (pH 5.5): 1.523; (3)ACD/LogD (pH 7.4): 1.523; (4)ACD/BCF (pH 5.5): 8.463; (5)ACD/BCF (pH 7.4): 8.463; (6)ACD/KOC (pH 5.5): 160.531; (7)ACD/KOC (pH 7.4): 160.531; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 48.67 Å²; (11)Index of Refraction: 1.635; (12)Molar Refractivity: 56.587 cm³; (13)Molar Volume: 158.01 cm³; (14)Polarizability: 22.433×10^-24cm³; (15)Surface Tension: 52.035 dyne/cm; (16)Density: 1.368 g/cm³; (17)Flash Point: 204.661 °C; (18)Enthalpy of Vaporization: 66.778 kJ/mol; (19)Boiling Point: 414.795 °C at 760 mmHg.

Preparation: this chemical can be prepared by 9-methoxy-7-oxo-7H-furo[3,2-g]chromene-6-carboxylic acid. This reaction will need reagent Copper powder, quinoline. The reaction time is 60 min by heating. The yield is about 72%.

Uses of Xanthotoxin: it can be used to produce 9-methoxy-furo[3,2-g]chromene-7-thione. It will need reagent phosphorus (V)-sulfide and xylene.

When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed and can cause burns and cancer. Please avoid exposure - obtain special instructions before use. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical may cause sensitisation by skin contact and may cause sensitisation by inhalation and skin contact. When you are using it, wear suitable gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: COc1c2c(ccc(=O)o2)cc3c1occ3
(2)InChI: InChI=1/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
(3)InChIKey: QXKHYNVANLEOEG-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
(5)Std. InChIKey: QXKHYNVANLEOEG-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
guinea pig	LD50	oral	505mg/kg (505mg/kg)		"Psoralens in Cosmetics and Dermatology, Proceedings of the International Symposium, Paris, 1981," Cahn, J., et al., eds., Paris, Pergamon Press France, 1981Vol. -, Pg. 303, 1981.
mouse	LD50	intraperitoneal	250mg/kg (250mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: ATAXIA	Drug and Chemical Toxicology. Vol. 2, Pg. 309, 1979.
mouse	LD50	oral	423mg/kg (423mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: ATAXIA	Drug and Chemical Toxicology. Vol. 2, Pg. 309, 1979.
mouse	LD50	subcutaneous	860mg/kg (860mg/kg)		Drugs in Japan Vol. 6, Pg. 837, 1982.
rat	LD50	intraperitoneal	158mg/kg (158mg/kg)		Drug and Chemical Toxicology. Vol. 2, Pg. 309, 1979.
rat	LD50	oral	791mg/kg (791mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: ATAXIA	Drug and Chemical Toxicology. Vol. 2, Pg. 309, 1979.
rat	LD50	subcutaneous	1880mg/kg (1880mg/kg)		Drugs in Japan Vol. -, Pg. 1372, 1995.