EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5253IGO5X3
EPA CompTox	DTXSID6046470

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5253IGO5X3

EPA CompTox

DTXSID6046470


InChI Key	VPHPQNGOVQYUMG-UHFFFAOYSA-N
Smiles	COc1cccc(n1)N(C)C(=S)Oc2ccc3CCCCc3c2
InChI	InChI=1S/C18H20N2O2S/c1-20(16-8-5-9-17(19-16)21-2)18(23)22-15-11-10-13-6-3-4-7-14(13)12-15/h5,8-12H,3-4,6-7H2,1-2H3

InChI Key

VPHPQNGOVQYUMG-UHFFFAOYSA-N

Smiles

COc1cccc(n1)N(C)C(=S)Oc2ccc3CCCCc3c2

InChI

InChI=1S/C18H20N2O2S/c1-20(16-8-5-9-17(19-16)21-2)18(23)22-15-11-10-13-6-3-4-7-14(13)12-15/h5,8-12H,3-4,6-7H2,1-2H3

Property Name	Value
Molecular Formula	C18H20N2O2S1
Molecular Weight	328.12
AlogP	3.77
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	34.59
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H20N2O2S1

Molecular Weight

328.12

AlogP

3.77

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

34.59

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	88678-31-3
NORMAN SUSDAT
FDA SRS	5253IGO5X3

Resources

Reference

CAS NUMBER

88678-31-3

NORMAN SUSDAT

FDA SRS

5253IGO5X3

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

LIRANAFTATE

Structure

Physicochemical Descriptors

Cross References