EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JN9M0YN4VL
EPA CompTox	DTXSID10862171

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JN9M0YN4VL

EPA CompTox

DTXSID10862171


InChI Key	VUDMUAVGKIZQRY-UHFFFAOYSA-N
Smiles	O=C(OC1=CC=C(C=C1)C(=C(C2=CC=C(OC(=O)C=3OC=CC3)C=C2)CC)CC)C=4OC=CC4
InChI	InChI=1/C28H24O6/c1-3-23(19-9-13-21(14-10-19)33-27(29)25-7-5-17-31-25)24(4-2)20-11-15-22(16-12-20)34-28(30)26-8-6-18-32-26/h5-18H,3-4H2,1-2H3

InChI Key

VUDMUAVGKIZQRY-UHFFFAOYSA-N

Smiles

O=C(OC1=CC=C(C=C1)C(=C(C2=CC=C(OC(=O)C=3OC=CC3)C=C2)CC)CC)C=4OC=CC4

InChI

InChI=1/C28H24O6/c1-3-23(19-9-13-21(14-10-19)33-27(29)25-7-5-17-31-25)24(4-2)20-11-15-22(16-12-20)34-28(30)26-8-6-18-32-26/h5-18H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C28H24O6
Molecular Weight	456.16
AlogP	7.04
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	8.0
Polar Surface Area	78.88
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C28H24O6

Molecular Weight

456.16

AlogP

7.04

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

8.0

Polar Surface Area

78.88

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	549-40-6
NORMAN SUSDAT
FDA SRS	JN9M0YN4VL
PubChem	68362

Resources

Reference

CAS NUMBER

549-40-6

NORMAN SUSDAT

FDA SRS

JN9M0YN4VL

PubChem

68362

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

FUROSTILBESTROL

Structure

Physicochemical Descriptors

Cross References