EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GEO3F3A4K1
EPA CompTox	DTXSID5020574

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GEO3F3A4K1

EPA CompTox

DTXSID5020574


InChI Key	LRSFXIJGHRPOQQ-VZRQQIPSSA-N
Smiles	C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)Cc5ccc(cc5)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2OC(=O)Cc6ccc(cc6)N(CCCl)CCCl
InChI	InChI=1S/C42H50Cl4N2O4/c1-42-17-16-36-35-13-11-34(51-40(49)26-29-2-7-32(8-3-29)47(22-18-43)23-19-44)28-31(35)6-12-37(36)38(42)14-15-39(42)52-41(50)27-30-4-9-33(10-5-30)48(24-20-45)25-21-46/h2-5,7-11,13,28,36-39H,6,12,14-27H2,1H3/t36-,37-,38+,39+,42+/m1/s1

InChI Key

LRSFXIJGHRPOQQ-VZRQQIPSSA-N

Smiles

C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)Cc5ccc(cc5)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2OC(=O)Cc6ccc(cc6)N(CCCl)CCCl

InChI

InChI=1S/C42H50Cl4N2O4/c1-42-17-16-36-35-13-11-34(51-40(49)26-29-2-7-32(8-3-29)47(22-18-43)23-19-44)28-31(35)6-12-37(36)38(42)14-15-39(42)52-41(50)27-30-4-9-33(10-5-30)48(24-20-45)25-21-46/h2-5,7-11,13,28,36-39H,6,12,14-27H2,1H3/t36-,37-,38+,39+,42+/m1/s1

Property Name	Value
Molecular Formula	C42H50Cl4N2O4
Molecular Weight	786.25
AlogP	9.41
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	16.0
Polar Surface Area	59.08
Heavy Atoms	52.0

Property Name

Value

Molecular Formula

C42H50Cl4N2O4

Molecular Weight

786.25

AlogP

9.41

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

16.0

Polar Surface Area

59.08

Heavy Atoms

52.0

Resources	Reference
CAS NUMBER	22966-79-6
NORMAN SUSDAT
FDA SRS	GEO3F3A4K1

Resources

Reference

CAS NUMBER

22966-79-6

NORMAN SUSDAT

FDA SRS

GEO3F3A4K1

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

ESTRADIOL MUSTARD

Structure

Physicochemical Descriptors

Cross References