EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	72H8H6K34C
EPA CompTox	DTXSID5047247

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

72H8H6K34C

EPA CompTox

DTXSID5047247


InChI Key	AKTXOQVMWSFEBQ-LCYFTJDESA-N
Smiles	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=C2C(=O)N=C(S2)N
InChI	InChI=1S/C18H24N2O2S/c1-17(2,3)11-7-10(8-12(14(11)21)18(4,5)6)9-13-15(22)20-16(19)23-13/h7-9,21H,1-6H3,(H2,19,20,22)/b13-9-

InChI Key

AKTXOQVMWSFEBQ-LCYFTJDESA-N

Smiles

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=C2C(=O)N=C(S2)N

InChI

InChI=1S/C18H24N2O2S/c1-17(2,3)11-7-10(8-12(14(11)21)18(4,5)6)9-13-15(22)20-16(19)23-13/h7-9,21H,1-6H3,(H2,19,20,22)/b13-9-

Property Name	Value
Molecular Formula	C18H24N2O2S1
Molecular Weight	332.16
AlogP	4.97
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	76.67
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H24N2O2S1

Molecular Weight

332.16

AlogP

4.97

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

76.67

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	139226-28-1
NORMAN SUSDAT
FDA SRS	72H8H6K34C
PubChem	6444826
ChemSpider	4943831.0

Resources

Reference

CAS NUMBER

139226-28-1

NORMAN SUSDAT

FDA SRS

72H8H6K34C

PubChem

6444826

ChemSpider

4943831.0

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, 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

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Structure

Physicochemical Descriptors

Cross References