EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y98CK3J0OL
EPA CompTox	DTXSID7047146

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y98CK3J0OL

EPA CompTox

DTXSID7047146


InChI Key	VZMLEMYJUIIHNF-QURGRASLSA-N
Smiles	CCC(=O)Oc1ccc(cc1)/C(=C(CC)/c1ccc(OC(=O)CC)cc1)/CC
InChI	InChI=1S/C24H28O4/c1-5-21(17-9-13-19(14-10-17)27-23(25)7-3)22(6-2)18-11-15-20(16-12-18)28-24(26)8-4/h9-16H,5-8H2,1-4H3/b22-21+

InChI Key

VZMLEMYJUIIHNF-QURGRASLSA-N

Smiles

CCC(=O)Oc1ccc(cc1)/C(=C(CC)/c1ccc(OC(=O)CC)cc1)/CC

InChI

InChI=1S/C24H28O4/c1-5-21(17-9-13-19(14-10-17)27-23(25)7-3)22(6-2)18-11-15-20(16-12-18)28-24(26)8-4/h9-16H,5-8H2,1-4H3/b22-21+

Property Name	Value
Molecular Formula	C24H28O4
Molecular Weight	380.2
AlogP	6.05
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	52.6
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C24H28O4

Molecular Weight

380.2

AlogP

6.05

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

52.6

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	130-80-3
NORMAN SUSDAT
FDA SRS	Y98CK3J0OL
PubChem	657220
ChemSpider	571380.0

Resources

Reference

CAS NUMBER

130-80-3

NORMAN SUSDAT

FDA SRS

Y98CK3J0OL

PubChem

657220

ChemSpider

571380.0

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

DIETHYLSTILBESTROL DIPROPIONATE

Structure

Physicochemical Descriptors

Cross References