EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JB64U84GLB
EPA CompTox	DTXSID8070093

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JB64U84GLB

EPA CompTox

DTXSID8070093


InChI Key	BBGRZAVBXDNDOR-UHFFFAOYSA-N
Smiles	CCCCCc1ccc(cc1)C(=O)Sc1ccc(cc1)C#N
InChI	InChI=1S/C19H19NOS/c1-2-3-4-5-15-6-10-17(11-7-15)19(21)22-18-12-8-16(14-20)9-13-18/h6-13H,2-5H2,1H3

InChI Key

BBGRZAVBXDNDOR-UHFFFAOYSA-N

Smiles

CCCCCc1ccc(cc1)C(=O)Sc1ccc(cc1)C#N

InChI

InChI=1S/C19H19NOS/c1-2-3-4-5-15-6-10-17(11-7-15)19(21)22-18-12-8-16(14-20)9-13-18/h6-13H,2-5H2,1H3

Property Name	Value
Molecular Formula	C19H19N1O1S1
Molecular Weight	309.12
AlogP	5.22
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	40.86
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C19H19N1O1S1

Molecular Weight

309.12

AlogP

5.22

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

40.86

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	64408-93-1
NORMAN SUSDAT
FDA SRS	JB64U84GLB
PubChem	116614
ChemSpider	101915.0

Resources

Reference

CAS NUMBER

64408-93-1

NORMAN SUSDAT

FDA SRS

JB64U84GLB

PubChem

116614

ChemSpider

101915.0

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

BENZENECARBOTHIOIC ACID, 4-PENTYL-, S-(4-CYANOPHENYL) ESTER

Structure

Physicochemical Descriptors

Cross References