EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9LK4DML9R2
EPA CompTox	DTXSID201335941

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9LK4DML9R2

EPA CompTox

DTXSID201335941


InChI Key	VFUIRAVTUVCQTF-SDHZCXLISA-N
Smiles	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI	InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13-,14+,15+,16+,18+,19+,20-,21+,23-,24+,25+/m1/s1

InChI Key

VFUIRAVTUVCQTF-SDHZCXLISA-N

Smiles

C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O

InChI

InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13-,14+,15+,16+,18+,19+,20-,21+,23-,24+,25+/m1/s1

Property Name	Value
Molecular Formula	C25H38O8
Molecular Weight	466.26
AlogP	1.88
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	133.52
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C25H38O8

Molecular Weight

466.26

AlogP

1.88

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

133.52

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	3602-09-3
NORMAN SUSDAT
FDA SRS	9LK4DML9R2
PubChem	443078

Resources

Reference

CAS NUMBER

3602-09-3

NORMAN SUSDAT

FDA SRS

9LK4DML9R2

PubChem

443078

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

ETIOCHOLANOLONE GLUCURONIDE

Structure

Physicochemical Descriptors

Cross References