Cyclophosphamide monohydrate

The Cyclophosphamide monohydrate, with the CAS registry number 6055-19-2,is also known as N,N-Bis(beta-chloroethyl)-N',O-propylenephosphoric acid ester amide monohydrate. It belongs to the product categories of Pharmaceuticals;Phosphorylating and Phosphitylating Agents. This chemical's molecular formula is C₇H₁₅Cl₂N₂O₂P^.H₂O and molecular weight is 279.10.Its EINECS number is 542-92-7. What's more,Its systematic name is Cyclophosphamide hydrate. It is a White to Off-White Solid with a slightly bitter taste. Little or no odor.It is a cytotoxic nitrogen mustard derivative widely used in cancer chemotherapy. It cross-links DNA, causes strand breakage, and induces mutations. Its clinical activity is associated with a decrease in aldehyde dehydrogenase 1 (ALDH1) activity.

Physical properties about Cyclophosphamide monohydrate are:
(1)ACD/LogP:  0.23; (2)# of Rule of 5 Violations:  0; (3)ACD/LogD (pH 5.5):  0.23; (4)ACD/LogD (pH 7.4):  0.23; (5)ACD/BCF (pH 5.5):  1.00; (6)ACD/BCF (pH 7.4):  1.00; (7)ACD/KOC (pH 5.5):  31.69; (8)ACD/KOC (pH 7.4):  31.76; (9)#H bond acceptors:  4; (10)#H bond donors:  1 ; (11)Flash Point:  157.1 °C; (12)Enthalpy of Vaporization:  57.92 kJ/mol ; (13)Boiling Point:  336.1 °C at 760 mmHg; (14)Vapour Pressure:  0.000115 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:O=P1(OCCCN1)N(CCCl)CCCl.O;
(2)Std. InChI:InChI=1S/C7H15Cl2N2O2P.H2O/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14;/h1-7H2,(H,10,12);1H2;
(3)Std. InChIKey:PWOQRKCAHTVFLB-UHFFFAOYSA-N.

Safety Information of Cyclophosphamide monohydrate:
The Cyclophosphamide monohydrate is toxic by inhalation, in contact with skin and if swallowed and irritating to eyes, respiratory system and skin. It May cause cancer and may cause harm to the unborn child. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) .When you use it ,wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Avoid exposure - obtain special instructions before use.

The toxicity data of Cyclophosphamide monohydrate as follows: