EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6YZ3ZXJ6WN
EPA CompTox	DTXSID7058096

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6YZ3ZXJ6WN

EPA CompTox

DTXSID7058096


InChI Key	VVSLYIKSEBPRSN-UHFFFAOYSA-N
Smiles	CC(C)C(NC(O)=O)C(=O)NC(C)c1nc2ccc(F)cc2s1
InChI	InChI=1S/C15H18FN3O3S/c1-7(2)12(19-15(21)22)13(20)17-8(3)14-18-10-5-4-9(16)6-11(10)23-14/h4-8,12,19H,1-3H3,(H,17,20)(H,21,22)

InChI Key

VVSLYIKSEBPRSN-UHFFFAOYSA-N

Smiles

CC(C)C(NC(O)=O)C(=O)NC(C)c1nc2ccc(F)cc2s1

InChI

InChI=1S/C15H18FN3O3S/c1-7(2)12(19-15(21)22)13(20)17-8(3)14-18-10-5-4-9(16)6-11(10)23-14/h4-8,12,19H,1-3H3,(H,17,20)(H,21,22)

Property Name	Value
Molecular Formula	C15H18F1N3O3S1
Molecular Weight	339.11
AlogP	3.75
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	94.81
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C15H18F1N3O3S1

Molecular Weight

339.11

AlogP

3.75

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

94.81

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	413615-35-7
NORMAN SUSDAT
FDA SRS	6YZ3ZXJ6WN
PubChem	18519003
ChemSpider	16737118.0

Resources

Reference

CAS NUMBER

413615-35-7

NORMAN SUSDAT

FDA SRS

6YZ3ZXJ6WN

PubChem

18519003

ChemSpider

16737118.0

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

BENTHIAVALICARB

Structure

Physicochemical Descriptors

Cross References