EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6K28E35M3B

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6K28E35M3B


InChI Key	BISFDZNIUZIKJD-XDANTLIUSA-N
Smiles	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CSC(=O)C(C)(C)C)O)C)O
InChI	InChI=1S/C26H38O5S/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h12,17-19,21,28,31H,6-11,13-14H2,1-5H3/t17-,18-,19-,21+,24-,25-,26-/m0/s1

InChI Key

BISFDZNIUZIKJD-XDANTLIUSA-N

Smiles

CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CSC(=O)C(C)(C)C)O)C)O

InChI

InChI=1S/C26H38O5S/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h12,17-19,21,28,31H,6-11,13-14H2,1-5H3/t17-,18-,19-,21+,24-,25-,26-/m0/s1

Property Name	Value
Molecular Formula	C26H38O5S1
Molecular Weight	462.24
AlogP	4.1
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	91.67
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C26H38O5S1

Molecular Weight

462.24

AlogP

4.1

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

91.67

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	55560-96-8
NORMAN SUSDAT
FDA SRS	6K28E35M3B
PubChem	15052414
ChemSpider	16499327.0

Resources

Reference

CAS NUMBER

55560-96-8

NORMAN SUSDAT

FDA SRS

6K28E35M3B

PubChem

15052414

ChemSpider

16499327.0

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

TIXOCORTOL PIVALATE

Structure

Physicochemical Descriptors

Cross References