EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1S50W1WU8T
EPA CompTox	DTXSID6045959

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1S50W1WU8T

EPA CompTox

DTXSID6045959


InChI Key	XQWPVLPXEKMGOP-UHFFFAOYSA-N
Smiles	O=C(CCCCCCCCCCCCC1CCC(C1)[S](=O)(=O)C2CCC(CCCCCCCCCCCCC(=O)Nc3ccccc3)C2)Nc4ccccc4
InChI	InChI=1S/C48H76N2O4S/c51-47(49-43-29-21-17-22-30-43)33-25-15-11-7-3-1-5-9-13-19-27-41-35-37-45(39-41)55(53,54)46-38-36-42(40-46)28-20-14-10-6-2-4-8-12-16-26-34-48(52)50-44-31-23-18-24-32-44/h17-18,21-24,29-32,41-42,45-46H,1-16,19-20,25-28,33-40H2,(H,49,51)(H,50,52)

InChI Key

XQWPVLPXEKMGOP-UHFFFAOYSA-N

Smiles

O=C(CCCCCCCCCCCCC1CCC(C1)[S](=O)(=O)C2CCC(CCCCCCCCCCCCC(=O)Nc3ccccc3)C2)Nc4ccccc4

InChI

InChI=1S/C48H76N2O4S/c51-47(49-43-29-21-17-22-30-43)33-25-15-11-7-3-1-5-9-13-19-27-41-35-37-45(39-41)55(53,54)46-38-36-42(40-46)28-20-14-10-6-2-4-8-12-16-26-34-48(52)50-44-31-23-18-24-32-44/h17-18,21-24,29-32,41-42,45-46H,1-16,19-20,25-28,33-40H2,(H,49,51)(H,50,52)

Property Name	Value
Molecular Formula	C48H76N2O4S1
Molecular Weight	776.55
AlogP	14.68
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	30.0
Polar Surface Area	99.32
Heavy Atoms	55.0

Property Name

Value

Molecular Formula

C48H76N2O4S1

Molecular Weight

776.55

AlogP

14.68

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

30.0

Polar Surface Area

99.32

Heavy Atoms

55.0

Resources	Reference
CAS NUMBER	473-32-5
NORMAN SUSDAT
FDA SRS	1S50W1WU8T

Resources

Reference

CAS NUMBER

473-32-5

NORMAN SUSDAT

FDA SRS

1S50W1WU8T

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

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Structure

Physicochemical Descriptors

Cross References