EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PF1G5J2X2A
EPA CompTox	DTXSID20862344

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PF1G5J2X2A

EPA CompTox

DTXSID20862344


InChI Key	GHCZAUBVMUEKKP-XROMFQGDSA-N
Smiles	O=C(O)CNC(=O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C
InChI	InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1

InChI Key

GHCZAUBVMUEKKP-XROMFQGDSA-N

Smiles

O=C(O)CNC(=O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C

InChI

InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1

Property Name	Value
Molecular Formula	C26H43N1O5
Molecular Weight	449.31
AlogP	4.43
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	110.35
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C26H43N1O5

Molecular Weight

449.31

AlogP

4.43

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

110.35

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	64480-66-6
NORMAN SUSDAT
FDA SRS	PF1G5J2X2A
PubChem	12310288
ChemSpider	25982.0

Resources

Reference

CAS NUMBER

64480-66-6

NORMAN SUSDAT

FDA SRS

PF1G5J2X2A

PubChem

12310288

ChemSpider

25982.0

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

GLYCOURSODEOXYCHOLIC ACID

Structure

Physicochemical Descriptors

Cross References