EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EZI481Y8N1
EPA CompTox	DTXSID2058209

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EZI481Y8N1

EPA CompTox

DTXSID2058209


InChI Key	VTRWMTJQBQJKQH-UHFFFAOYSA-N
Smiles	COc1cccc(n1)N(C)C(=S)Oc1cccc(c1)C(C)(C)C
InChI	InChI=1S/C18H22N2O2S/c1-18(2,3)13-8-6-9-14(12-13)22-17(23)20(4)15-10-7-11-16(19-15)21-5/h6-12H,1-5H3

InChI Key

VTRWMTJQBQJKQH-UHFFFAOYSA-N

Smiles

COc1cccc(n1)N(C)C(=S)Oc1cccc(c1)C(C)(C)C

InChI

InChI=1S/C18H22N2O2S/c1-18(2,3)13-8-6-9-14(12-13)22-17(23)20(4)15-10-7-11-16(19-15)21-5/h6-12H,1-5H3

Property Name	Value
Molecular Formula	C18H22N2O2S1
Molecular Weight	330.14
AlogP	4.19
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

C18H22N2O2S1

Molecular Weight

330.14

AlogP

4.19

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

34.59

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	88678-67-5
NORMAN SUSDAT
FDA SRS	EZI481Y8N1
PubChem	93486
ChemSpider	84390.0

Resources

Reference

CAS NUMBER

88678-67-5

NORMAN SUSDAT

FDA SRS

EZI481Y8N1

PubChem

93486

ChemSpider

84390.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PYRIBUTICARB

Structure

Physicochemical Descriptors

Cross References