EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q1MP2MRW1E
EPA CompTox	DTXSID5020817

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q1MP2MRW1E

EPA CompTox

DTXSID5020817


InChI Key	LDYJXVUOVPVZKA-UHFFFAOYSA-N
Smiles	CN(C)CCN(Cc1cccs1)c1ccccc1
InChI	InChI=1S/C15H20N2S/c1-16(2)10-11-17(13-15-9-6-12-18-15)14-7-4-3-5-8-14/h3-9,12H,10-11,13H2,1-2H3

InChI Key

LDYJXVUOVPVZKA-UHFFFAOYSA-N

Smiles

CN(C)CCN(Cc1cccs1)c1ccccc1

InChI

InChI=1S/C15H20N2S/c1-16(2)10-11-17(13-15-9-6-12-18-15)14-7-4-3-5-8-14/h3-9,12H,10-11,13H2,1-2H3

Property Name	Value
Molecular Formula	C15H20N2S1
Molecular Weight	260.13
AlogP	3.32
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	6.48
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H20N2S1

Molecular Weight

260.13

AlogP

3.32

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

6.48

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	493-78-7
NORMAN SUSDAT
FDA SRS	Q1MP2MRW1E
PubChem	10306
ChemSpider	9884.0

Resources

Reference

CAS NUMBER

493-78-7

NORMAN SUSDAT

FDA SRS

Q1MP2MRW1E

PubChem

10306

ChemSpider

9884.0

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

METHAPHENILENE

Structure

Physicochemical Descriptors

Cross References