EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	48TI67E57Q
EPA CompTox	DTXSID70191555

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

48TI67E57Q

EPA CompTox

DTXSID70191555


InChI Key	FMMCHWHNSUBYAV-UHFFFAOYSA-N
Smiles	OC(=O)c1ccc(OCCc2c(CCN[S](=O)(=O)Cc3ccc(Cl)c(Cl)c3)n(C(c4ccccc4)c5ccccc5)c6ccc(Cl)cc26)cc1
InChI	InChI=1S/C39H33Cl3N2O5S/c40-30-14-18-36-33(24-30)32(20-22-49-31-15-12-29(13-16-31)39(45)46)37(19-21-43-50(47,48)25-26-11-17-34(41)35(42)23-26)44(36)38(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-18,23-24,38,43H,19-22,25H2,(H,45,46)

InChI Key

FMMCHWHNSUBYAV-UHFFFAOYSA-N

Smiles

OC(=O)c1ccc(OCCc2c(CCN[S](=O)(=O)Cc3ccc(Cl)c(Cl)c3)n(C(c4ccccc4)c5ccccc5)c6ccc(Cl)cc26)cc1

InChI

InChI=1S/C39H33Cl3N2O5S/c40-30-14-18-36-33(24-30)32(20-22-49-31-15-12-29(13-16-31)39(45)46)37(19-21-43-50(47,48)25-26-11-17-34(41)35(42)23-26)44(36)38(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-18,23-24,38,43H,19-22,25H2,(H,45,46)

Property Name	Value
Molecular Formula	C39H33Cl3N2O5S1
Molecular Weight	746.12
AlogP	9.22
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	97.63
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C39H33Cl3N2O5S1

Molecular Weight

746.12

AlogP

9.22

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

97.63

Heavy Atoms

50.0

Resources	Reference
CAS NUMBER	381683-92-7
NORMAN SUSDAT
FDA SRS	48TI67E57Q

Resources

Reference

CAS NUMBER

381683-92-7

NORMAN SUSDAT

FDA SRS

48TI67E57Q

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

ECOPLADIB

Structure

Physicochemical Descriptors

Cross References