EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5D0M4JI29K
EPA CompTox	DTXSID701318350

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5D0M4JI29K

EPA CompTox

DTXSID701318350


InChI Key	HOAKOHHSHOCDLI-TUFAYURCSA-N
Smiles	CCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)CS
InChI	InChI=1S/C25H36O5S/c1-4-5-21(29)30-25(20(28)14-31)11-9-18-17-7-6-15-12-16(26)8-10-23(15,2)22(17)19(27)13-24(18,25)3/h12,17-19,22,27,31H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1

InChI Key

HOAKOHHSHOCDLI-TUFAYURCSA-N

Smiles

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

InChI

InChI=1S/C25H36O5S/c1-4-5-21(29)30-25(20(28)14-31)11-9-18-17-7-6-15-12-16(26)8-10-23(15,2)22(17)19(27)13-24(18,25)3/h12,17-19,22,27,31H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1

Property Name	Value
Molecular Formula	C25H36O5S1
Molecular Weight	448.23
AlogP	4.07
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	80.67
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C25H36O5S1

Molecular Weight

448.23

AlogP

4.07

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

80.67

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	120815-74-9
NORMAN SUSDAT
FDA SRS	5D0M4JI29K

Resources

Reference

CAS NUMBER

120815-74-9

NORMAN SUSDAT

FDA SRS

5D0M4JI29K

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

BUTIXOCORT

Structure

Physicochemical Descriptors

Cross References