EcoDrugPlus


Synonyms	Estramustine NSC-89201 RO 22-2296/000 RO-22-2296000 RO-222296000
Status
Molecule Category	Free-form
ATC	L01XX11
UNII	35LT29625A
EPA CompTox	DTXSID8046458

Synonyms

Estramustine

NSC-89201

RO 22-2296/000

RO-22-2296000

RO-222296000

Status

Molecule Category

Free-form

ATC

L01XX11

UNII

35LT29625A

EPA CompTox

DTXSID8046458


InChI Key	FRPJXPJMRWBBIH-RBRWEJTLSA-N
Smiles	C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
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

InChI Key

FRPJXPJMRWBBIH-RBRWEJTLSA-N

Smiles

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

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

Property Name	Value
Molecular Formula	C23H31Cl2NO3
Molecular Weight	440.41
AlogP	5.18
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	49.77
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C23H31Cl2NO3

Molecular Weight

440.41

AlogP

5.18

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

49.77

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

29.0

Resources	Reference
ChEBI	4868
ChEMBL	CHEMBL1575
DrugBank	DB01196
DrugCentral	1065
FDA SRS	35LT29625A
Human Metabolome Database	HMDB0015327
Guide to Pharmacology	9076
KEGG	C11228
PubChem	259331
SureChEMBL	SCHEMBL4252
ZINC	ZINC000004099032

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

Human Metabolome Database

HMDB0015327

Guide to Pharmacology

KEGG

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ESTRAMUSTINE

Structure

Physicochemical Descriptors

Cross References