EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20184457

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20184457


InChI Key	TWSPMPJAHLXLEJ-UHFFFAOYSA-N
Smiles	CCn1c(=CC=Cc2[n+](CC)c3cc(Cl)c(cc3n2CCCS(=O)(=O)[O-])C(F)(F)F)n(CCCS(=O)(=O)O)c2cc(c(Cl)cc12)C(F)(F)F
InChI	InChI=1S/C29H30Cl2F6N4O6S2/c1-3-38-24-16-20(30)18(28(32,33)34)14-22(24)40(10-6-12-48(42,43)44)26(38)8-5-9-27-39(4-2)25-17-21(31)19(29(35,36)37)15-23(25)41(27)11-7-13-49(45,46)47/h5,8-9,14-17H,3-4,6-7,10-13H2,1-2H3,(H-,42,43,44,45,46,47)

InChI Key

TWSPMPJAHLXLEJ-UHFFFAOYSA-N

Smiles

CCn1c(=CC=Cc2[n+](CC)c3cc(Cl)c(cc3n2CCCS(=O)(=O)[O-])C(F)(F)F)n(CCCS(=O)(=O)O)c2cc(c(Cl)cc12)C(F)(F)F

InChI

InChI=1S/C29H30Cl2F6N4O6S2/c1-3-38-24-16-20(30)18(28(32,33)34)14-22(24)40(10-6-12-48(42,43)44)26(38)8-5-9-27-39(4-2)25-17-21(31)19(29(35,36)37)15-23(25)41(27)11-7-13-49(45,46)47/h5,8-9,14-17H,3-4,6-7,10-13H2,1-2H3,(H-,42,43,44,45,46,47)

Property Name	Value
Molecular Formula	C29H31Cl2F6N4O6S2
Molecular Weight	778.09
AlogP	6.71
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	126.86
Heavy Atoms	49.0

Property Name

Value

Molecular Formula

C29H31Cl2F6N4O6S2

Molecular Weight

778.09

AlogP

6.71

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

126.86

Heavy Atoms

49.0

Resources	Reference
CAS NUMBER	30377-70-9
NORMAN SUSDAT
PubChem	5486666
ChemSpider	4589017.0

Resources

Reference

CAS NUMBER

30377-70-9

NORMAN SUSDAT

PubChem

5486666

ChemSpider

4589017.0

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, 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

EINECS 250-163-9

Structure

Physicochemical Descriptors

Cross References