EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q1I0O4QJ0A
EPA CompTox	DTXSID40235213

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q1I0O4QJ0A

EPA CompTox

DTXSID40235213


InChI Key	AXYUSGZRCTVXRG-UHFFFAOYSA-N
Smiles	COc1cc(Sc2ccc(C)cc2)c(OC)cc1N
InChI	InChI=1S/C15H17NO2S/c1-10-4-6-11(7-5-10)19-15-9-13(17-2)12(16)8-14(15)18-3/h4-9H,16H2,1-3H3

InChI Key

AXYUSGZRCTVXRG-UHFFFAOYSA-N

Smiles

COc1cc(Sc2ccc(C)cc2)c(OC)cc1N

InChI

InChI=1S/C15H17NO2S/c1-10-4-6-11(7-5-10)19-15-9-13(17-2)12(16)8-14(15)18-3/h4-9H,16H2,1-3H3

Property Name	Value
Molecular Formula	C15H17N1O2S1
Molecular Weight	275.1
AlogP	3.75
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	44.48
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H17N1O2S1

Molecular Weight

275.1

AlogP

3.75

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

44.48

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	85896-12-4
NORMAN SUSDAT
FDA SRS	Q1I0O4QJ0A
PubChem	658649
ChemSpider	572657.0

Resources

Reference

CAS NUMBER

85896-12-4

NORMAN SUSDAT

FDA SRS

Q1I0O4QJ0A

PubChem

658649

ChemSpider

572657.0

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

2,5-DIMETHOXY-4-(P-TOLYLTHIO)ANILINE

Structure

Physicochemical Descriptors

Cross References