1.0 2016-05-22 05:45:16 UTC 2026-08-22 01:33:55 UTC Estramustine SmallMolecule Estramustine is an organic compound with the formula C23H31Cl2NO3 and an average molecular weight of 440.40 g/mol. Estramustine belongs to the estrane steroids, a subclass of steroids and steroid derivatives within the organic compounds. It is categorized as a lipid and lipid-like molecule. This compound is found in healthcare, pharmaceuticals, and veterinary products, where it is used as an antineoplastic agent. The recorded route of exposure for this substance is oral. Estramustine interacts with four recorded protein targets, acting as an agonist, antagonist, or other/unknown modulator of Estrogen receptor beta (ESR2), Estrogen receptor (ESR1), Microtubule-associated protein 2 (MAP2), and Microtubule-associated protein 1A (MAP1A). C23H31Cl2NO3 440.403 439.168099277 (1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl N,N-bis(2-chloroethyl)carbamate estramustine 2998-57-4 [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H] InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1 FRPJXPJMRWBBIH-RBRWEJTLSA-N Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Estrane steroids 17-hydroxysteroids Alkyl chlorides Carbamate esters Carbonyl compounds Cyclic alcohols and derivatives Hydrocarbon derivatives Nitrogen mustard compounds Organic carbonic acids and derivatives Organic oxides Organochlorides Organopnictogen compounds Phenanthrenes and derivatives Secondary alcohols Tetralins 17-hydroxysteroid Alcohol Alkyl chloride Alkyl halide Aromatic homopolycyclic compound Benzenoid Carbamic acid ester Carbonic acid derivative Carbonyl group Cyclic alcohol Estrane-skeleton Hydrocarbon derivative Hydroxysteroid Nitrogen mustard Organic nitrogen compound Organic oxide Organic oxygen compound Organochloride Organohalogen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenanthrene Secondary alcohol Tetralin Aromatic homopolycyclic compounds 17beta-hydroxy steroid C18 steroids (estrogens) and derivatives C18 steroids (estrogens) and derivatives Estrane and derivatives carbamate ester organochlorine compound Detected and Not Quantified Estramustine Drug Metabolism Action Pathway SMP0143615 logp 5.1 logp 4.97 ALOGPS logs -6.06 ALOGPS solubility 3.85e-04 g/l ALOGPS logp 5.1 ChemAxon pka_strongest_acidic 19.38 ChemAxon pka_strongest_basic -0.88 ChemAxon iupac (1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl N,N-bis(2-chloroethyl)carbamate ChemAxon average_mass 440.403 ChemAxon mono_mass 439.168099277 ChemAxon smiles [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H] ChemAxon formula C23H31Cl2NO3 ChemAxon inchi InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1 ChemAxon inchikey FRPJXPJMRWBBIH-RBRWEJTLSA-N ChemAxon polar_surface_area 49.77 ChemAxon refractivity 116.21 ChemAxon polarizability 48.06 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7226b09a60> DB01196 18140 17134 BE0000792 BE0000123 BE0001100 BE0001169