EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	98C3QM4D0P
EPA CompTox	DTXSID40236765

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

98C3QM4D0P

EPA CompTox

DTXSID40236765


InChI Key	SENZQDBEHBQBNR-UHFFFAOYSA-N
Smiles	CC(C)(C)c1cc(CN)c(O)c(c1)[S](C)(=O)=O
InChI	InChI=1S/C12H19NO3S/c1-12(2,3)9-5-8(7-13)11(14)10(6-9)17(4,15)16/h5-6,14H,7,13H2,1-4H3

InChI Key

SENZQDBEHBQBNR-UHFFFAOYSA-N

Smiles

CC(C)(C)c1cc(CN)c(O)c(c1)[S](C)(=O)=O

InChI

InChI=1S/C12H19NO3S/c1-12(2,3)9-5-8(7-13)11(14)10(6-9)17(4,15)16/h5-6,14H,7,13H2,1-4H3

Property Name	Value
Molecular Formula	C12H19N1O3S1
Molecular Weight	257.11
AlogP	1.55
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	80.39
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H19N1O3S1

Molecular Weight

257.11

AlogP

1.55

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

80.39

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	88041-40-1
NORMAN SUSDAT
FDA SRS	98C3QM4D0P

Resources

Reference

CAS NUMBER

88041-40-1

NORMAN SUSDAT

FDA SRS

98C3QM4D0P

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

LEMIDOSUL

Structure

Physicochemical Descriptors

Cross References