EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6047315

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6047315


InChI Key	CESIUPFUCGHEPP-UHFFFAOYSA-N
Smiles	CCC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)CN4CCN(CC4)C5=CC=C(C=C5)OC)OCC(=O)O
InChI	InChI=1S/C33H34F3N3O4S2/c1-3-22-18-27(12-13-29(22)43-20-31(40)41)44-21-30-28(37-32(45-30)23-4-6-24(7-5-23)33(34,35)36)19-38-14-16-39(17-15-38)25-8-10-26(42-2)11-9-25/h4-13,18H,3,14-17,19-21H2,1-2H3,(H,40,41)

InChI Key

CESIUPFUCGHEPP-UHFFFAOYSA-N

Smiles

CCC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)CN4CCN(CC4)C5=CC=C(C=C5)OC)OCC(=O)O

InChI

InChI=1S/C33H34F3N3O4S2/c1-3-22-18-27(12-13-29(22)43-20-31(40)41)44-21-30-28(37-32(45-30)23-4-6-24(7-5-23)33(34,35)36)19-38-14-16-39(17-15-38)25-8-10-26(42-2)11-9-25/h4-13,18H,3,14-17,19-21H2,1-2H3,(H,40,41)

Property Name	Value
Molecular Formula	C33H34F3N3O4S2
Molecular Weight	657.19
AlogP	7.48
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	75.13
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C33H34F3N3O4S2

Molecular Weight

657.19

AlogP

7.48

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

75.13

Heavy Atoms

45.0

Resources	Reference
CAS NUMBER	444610-91-7
NORMAN SUSDAT
PubChem	10233356
ChemSpider	8408844.0

Resources

Reference

CAS NUMBER

444610-91-7

NORMAN SUSDAT

PubChem

10233356

ChemSpider

8408844.0

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

PHARMAGSID_47315

Structure

Physicochemical Descriptors

Cross References