EcoDrugPlus


Synonyms	Estracyt Estramustine 17-(dihydrogen phosphate) Estramustine phosphate Ls 299 Ls-299 NSC-89199
Status
Molecule Category	Free-form
UNII	MUZ9585Y7B
EPA CompTox	DTXSID7048667
Parent Compound:	ESTRAMUSTINE

Synonyms

Estracyt

Estramustine 17-(dihydrogen phosphate)

Estramustine phosphate

Ls 299

Ls-299

NSC-89199

Status

Molecule Category

Free-form

UNII

MUZ9585Y7B

EPA CompTox

DTXSID7048667

Parent Compound:

ESTRAMUSTINE


InChI Key	ADFOJJHRTBFFOF-RBRWEJTLSA-N
Smiles	C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O
InChI	InChI=1S/C23H32Cl2NO6P/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30)/t18-,19-,20+,21+,23+/m1/s1

InChI Key

ADFOJJHRTBFFOF-RBRWEJTLSA-N

Smiles

C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O

InChI

InChI=1S/C23H32Cl2NO6P/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30)/t18-,19-,20+,21+,23+/m1/s1

Property Name	Value
Molecular Formula	C23H32Cl2NO6P
Molecular Weight	520.39
AlogP	5.3
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	96.3
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C23H32Cl2NO6P

Molecular Weight

520.39

AlogP

5.3

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

96.3

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

33.0

Resources	Reference
ChEBI	68643
ChEMBL	CHEMBL1756
DrugBank	DB14674
DrugCentral	1066
FDA SRS	MUZ9585Y7B
PubChem	259329
SureChEMBL	SCHEMBL234749
ZINC	ZINC000003938713

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

PubChem

SureChEMBL

ZINC

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

ESTRAMUSTINE PHOSPHATE

Structure

Physicochemical Descriptors

Cross References