EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5048970

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5048970


InChI Key	KTOYYUONFQWSMW-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CCCN2c3c(Sc4c2cc(cc4)S(=O)(=O)N(C)C)cccc3)CC1
InChI	InChI=1S/C40H63N3O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-40(44)47-32-27-34-25-30-42(31-26-34)28-19-29-43-36-20-17-18-21-38(36)48-39-24-23-35(33-37(39)43)49(45,46)41(2)3/h17-18,20-21,23-24,33-34H,4-16,19,22,25-32H2,1-3H3

InChI Key

KTOYYUONFQWSMW-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CCCN2c3c(Sc4c2cc(cc4)S(=O)(=O)N(C)C)cccc3)CC1

InChI

InChI=1S/C40H63N3O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-40(44)47-32-27-34-25-30-42(31-26-34)28-19-29-43-36-20-17-18-21-38(36)48-39-24-23-35(33-37(39)43)49(45,46)41(2)3/h17-18,20-21,23-24,33-34H,4-16,19,22,25-32H2,1-3H3

Property Name	Value
Molecular Formula	C40H63N3O4S2
Molecular Weight	713.43
AlogP	10.06
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	23.0
Polar Surface Area	70.16
Heavy Atoms	49.0

Property Name

Value

Molecular Formula

C40H63N3O4S2

Molecular Weight

713.43

AlogP

10.06

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

23.0

Polar Surface Area

70.16

Heavy Atoms

49.0

Resources	Reference
CAS NUMBER	37517-26-3
NORMAN SUSDAT
PubChem	37767
ChemSpider	34634.0

Resources

Reference

CAS NUMBER

37517-26-3

NORMAN SUSDAT

PubChem

37767

ChemSpider

34634.0

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

PIPOTHIAZINE PALMITATE

Structure

Physicochemical Descriptors

Cross References