EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T7QYT6EW74
EPA CompTox	DTXSID5057969

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T7QYT6EW74

EPA CompTox

DTXSID5057969


InChI Key	KRQUFUKTQHISJB-UHFFFAOYSA-N
Smiles	CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)NOCC(C)OC3=CC=C(C=C3)Cl
InChI	InChI=1/C24H32ClNO4S/c1-3-5-21(26-29-14-16(2)30-20-9-7-19(25)8-10-20)24-22(27)12-18(13-23(24)28)17-6-4-11-31-15-17/h7-10,16-18,27H,3-6,11-15H2,1-2H3

InChI Key

KRQUFUKTQHISJB-UHFFFAOYSA-N

Smiles

CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)NOCC(C)OC3=CC=C(C=C3)Cl

InChI

InChI=1/C24H32ClNO4S/c1-3-5-21(26-29-14-16(2)30-20-9-7-19(25)8-10-20)24-22(27)12-18(13-23(24)28)17-6-4-11-31-15-17/h7-10,16-18,27H,3-6,11-15H2,1-2H3

Property Name	Value
Molecular Formula	C24H32Cl1N1O4S1
Molecular Weight	465.17
AlogP	6.21
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	68.12
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C24H32Cl1N1O4S1

Molecular Weight

465.17

AlogP

6.21

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

68.12

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	139001-49-3
NORMAN SUSDAT
FDA SRS	T7QYT6EW74
PubChem	197395
ChemSpider	170923.0

Resources

Reference

CAS NUMBER

139001-49-3

NORMAN SUSDAT

FDA SRS

T7QYT6EW74

PubChem

197395

ChemSpider

170923.0

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

PROFOXYDIM

Structure

Physicochemical Descriptors

Cross References