EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X8I39OJF4P
EPA CompTox	DTXSID501021614

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X8I39OJF4P

EPA CompTox

DTXSID501021614


InChI Key	BYNHBQROLKAEDQ-GWXRFCNYSA-N
Smiles	O=C(OC)CCC=C=CCC1C(O)CC(O)C1C=CC(O)COC=2C=CC=CC2
InChI	InChI=1S/C23H30O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h3-7,9-10,13-14,17,19-22,24-26H,8,11-12,15-16H2,1H3/b14-13+/t2?,17-,19-,20-,21+,22-/m1/s1

InChI Key

BYNHBQROLKAEDQ-GWXRFCNYSA-N

Smiles

O=C(OC)CCC=C=CCC1C(O)CC(O)C1C=CC(O)COC=2C=CC=CC2

InChI

InChI=1S/C23H30O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h3-7,9-10,13-14,17,19-22,24-26H,8,11-12,15-16H2,1H3/b14-13+/t2?,17-,19-,20-,21+,22-/m1/s1

Property Name	Value
Molecular Formula	C23H30O6
Molecular Weight	402.2
AlogP	2.4
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	10.0
Polar Surface Area	96.22
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C23H30O6

Molecular Weight

402.2

AlogP

2.4

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

10.0

Polar Surface Area

96.22

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	69381-94-8
NORMAN SUSDAT
FDA SRS	X8I39OJF4P
PubChem	11101484
ChemSpider	9276626.0

Resources

Reference

CAS NUMBER

69381-94-8

NORMAN SUSDAT

FDA SRS

X8I39OJF4P

PubChem

11101484

ChemSpider

9276626.0

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

FENPROSTALENE

Structure

Physicochemical Descriptors

Cross References