EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5XL1XX5J17
EPA CompTox	DTXSID00176714

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5XL1XX5J17

EPA CompTox

DTXSID00176714


InChI Key	MFSGYRRYJFCADI-UHFFFAOYSA-N
Smiles	CN(C)S(=O)(=O)c1cc2c(Sc3c(cccc3)N2CCCN2CCC(CCOC(=O)CCCCCCCCC=C)CC2)cc1
InChI	InChI=1S/C35H51N3O4S2/c1-4-5-6-7-8-9-10-11-17-35(39)42-27-22-29-20-25-37(26-21-29)23-14-24-38-31-15-12-13-16-33(31)43-34-19-18-30(28-32(34)38)44(40,41)36(2)3/h4,12-13,15-16,18-19,28-29H,1,5-11,14,17,20-27H2,2-3H3

InChI Key

MFSGYRRYJFCADI-UHFFFAOYSA-N

Smiles

CN(C)S(=O)(=O)c1cc2c(Sc3c(cccc3)N2CCCN2CCC(CCOC(=O)CCCCCCCCC=C)CC2)cc1

InChI

InChI=1S/C35H51N3O4S2/c1-4-5-6-7-8-9-10-11-17-35(39)42-27-22-29-20-25-37(26-21-29)23-14-24-38-31-15-12-13-16-33(31)43-34-19-18-30(28-32(34)38)44(40,41)36(2)3/h4,12-13,15-16,18-19,28-29H,1,5-11,14,17,20-27H2,2-3H3

Property Name	Value
Molecular Formula	C35H51N3O4S2
Molecular Weight	641.33
AlogP	7.88
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	18.0
Polar Surface Area	70.16
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C35H51N3O4S2

Molecular Weight

641.33

AlogP

7.88

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

18.0

Polar Surface Area

70.16

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	22178-11-6
NORMAN SUSDAT
FDA SRS	5XL1XX5J17
PubChem	89615
ChemSpider	80883.0

Resources

Reference

CAS NUMBER

22178-11-6

NORMAN SUSDAT

FDA SRS

5XL1XX5J17

PubChem

89615

ChemSpider

80883.0

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

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Structure

Physicochemical Descriptors

Cross References