EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2K52U5JJWQ
EPA CompTox	DTXSID6057825

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2K52U5JJWQ

EPA CompTox

DTXSID6057825


InChI Key	NYLJGSLNIOEAHY-FZNHGJLXSA-N
Smiles	CCCC(=O)O[C@@]1(CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C)C(=O)CC
InChI	InChI=1S/C26H38O5/c1-5-7-22(30)31-26(21(29)6-2)13-11-19-18-9-8-16-14-17(27)10-12-24(16,3)23(18)20(28)15-25(19,26)4/h14,18-20,23,28H,5-13,15H2,1-4H3/t18-,19-,20+,23-,24+,25-,26-/m0/s1

InChI Key

NYLJGSLNIOEAHY-FZNHGJLXSA-N

Smiles

CCCC(=O)O[C@@]1(CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C)C(=O)CC

InChI

InChI=1S/C26H38O5/c1-5-7-22(30)31-26(21(29)6-2)13-11-19-18-9-8-16-14-17(27)10-12-24(16,3)23(18)20(28)15-25(19,26)4/h14,18-20,23,28H,5-13,15H2,1-4H3/t18-,19-,20+,23-,24+,25-,26-/m0/s1

Property Name	Value
Molecular Formula	C26H38O5
Molecular Weight	430.27
AlogP	4.55
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	80.67
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C26H38O5

Molecular Weight

430.27

AlogP

4.55

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

80.67

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	76738-96-0
NORMAN SUSDAT
FDA SRS	2K52U5JJWQ
PubChem	20055397
ChemSpider	16736761.0

Resources

Reference

CAS NUMBER

76738-96-0

NORMAN SUSDAT

FDA SRS

2K52U5JJWQ

PubChem

20055397

ChemSpider

16736761.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

RESOCORTOL BUTYRATE

Structure

Physicochemical Descriptors

Cross References