EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	50QA4YCP7F
EPA CompTox	DTXSID101341216

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

50QA4YCP7F

EPA CompTox

DTXSID101341216


InChI Key	CKDZWMVGDHGMFR-GTPODGLVSA-N
Smiles	CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C
InChI	InChI=1S/C31H52O2/c1-7-9-29(32)33-24-16-18-30(5)23(20-24)12-13-25-27-15-14-26(22(4)11-8-10-21(2)3)31(27,6)19-17-28(25)30/h12,21-22,24-28H,7-11,13-20H2,1-6H3/t22-,24+,25+,26-,27+,28+,30+,31-/m1/s1

InChI Key

CKDZWMVGDHGMFR-GTPODGLVSA-N

Smiles

CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C

InChI

InChI=1S/C31H52O2/c1-7-9-29(32)33-24-16-18-30(5)23(20-24)12-13-25-27-15-14-26(22(4)11-8-10-21(2)3)31(27,6)19-17-28(25)30/h12,21-22,24-28H,7-11,13-20H2,1-6H3/t22-,24+,25+,26-,27+,28+,30+,31-/m1/s1

Property Name	Value
Molecular Formula	C31H52O2
Molecular Weight	456.4
AlogP	8.74
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	26.3
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C31H52O2

Molecular Weight

456.4

AlogP

8.74

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

26.3

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	521-13-1
NORMAN SUSDAT
FDA SRS	50QA4YCP7F
PubChem	525278
ChemSpider	457971.0

Resources

Reference

CAS NUMBER

521-13-1

NORMAN SUSDAT

FDA SRS

50QA4YCP7F

PubChem

525278

ChemSpider

457971.0

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

CHOLESTERYL BUTYRATE

Structure

Physicochemical Descriptors

Cross References