EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I9NG89L275
EPA CompTox	DTXSID40869693

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I9NG89L275

EPA CompTox

DTXSID40869693


InChI Key	ZMHOBBKJBYLXFR-UHFFFAOYSA-N
Smiles	CCC[S](=O)CCCN(CC)CC(O)COc1ccc(cc1)C#N
InChI	InChI=1S/C18H28N2O3S/c1-3-11-24(22)12-5-10-20(4-2)14-17(21)15-23-18-8-6-16(13-19)7-9-18/h6-9,17,21H,3-5,10-12,14-15H2,1-2H3

InChI Key

ZMHOBBKJBYLXFR-UHFFFAOYSA-N

Smiles

CCC[S](=O)CCCN(CC)CC(O)COc1ccc(cc1)C#N

InChI

InChI=1S/C18H28N2O3S/c1-3-11-24(22)12-5-10-20(4-2)14-17(21)15-23-18-8-6-16(13-19)7-9-18/h6-9,17,21H,3-5,10-12,14-15H2,1-2H3

Property Name	Value
Molecular Formula	C18H28N2O3S1
Molecular Weight	352.18
AlogP	2.17
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	73.56
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C18H28N2O3S1

Molecular Weight

352.18

AlogP

2.17

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

73.56

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	123955-10-2
NORMAN SUSDAT
FDA SRS	I9NG89L275

Resources

Reference

CAS NUMBER

123955-10-2

NORMAN SUSDAT

FDA SRS

I9NG89L275

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

ALMOKALANT

Structure

Physicochemical Descriptors

Cross References