EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID9065314

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID9065314


InChI Key	YDQLECBCTASDOZ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCn1c(=O)c2ccc3sc4ccccc4c4ccc(c2c34)c1=O
InChI	InChI=1S/C36H45NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-37-35(38)29-23-22-28-27-20-17-18-21-31(27)40-32-25-24-30(36(37)39)33(29)34(28)32/h17-18,20-25H,2-16,19,26H2,1H3

InChI Key

YDQLECBCTASDOZ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCn1c(=O)c2ccc3sc4ccccc4c4ccc(c2c34)c1=O

InChI

InChI=1S/C36H45NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-37-35(38)29-23-22-28-27-20-17-18-21-31(27)40-32-25-24-30(36(37)39)33(29)34(28)32/h17-18,20-25H,2-16,19,26H2,1H3

Property Name	Value
Molecular Formula	C36H61N1O2S1
Molecular Weight	555.32
AlogP	10.58
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	17.0
Polar Surface Area	39.07
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C36H61N1O2S1

Molecular Weight

555.32

AlogP

10.58

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

17.0

Polar Surface Area

39.07

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	27870-92-4
NORMAN SUSDAT
PubChem	119733
ChemSpider	106906.0

Resources

Reference

CAS NUMBER

27870-92-4

NORMAN SUSDAT

PubChem

119733

ChemSpider

106906.0

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...

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Last update: Monday, 3 November 2025

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Structure

Physicochemical Descriptors

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