EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5SFV0923XI
EPA CompTox	DTXSID50169893

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5SFV0923XI

EPA CompTox

DTXSID50169893


InChI Key	AGSLYHYWLYGAOU-UHFFFAOYSA-N
Smiles	CNCCOC(c1ccccc1)c1ccccc1
InChI	InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3

InChI Key

AGSLYHYWLYGAOU-UHFFFAOYSA-N

Smiles

CNCCOC(c1ccccc1)c1ccccc1

InChI

InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3

Property Name	Value
Molecular Formula	C16H19N1O1
Molecular Weight	241.15
AlogP	3.01
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	21.26
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H19N1O1

Molecular Weight

241.15

AlogP

3.01

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

21.26

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	17471-10-2
NORMAN SUSDAT
FDA SRS	5SFV0923XI
PubChem	40791
ChemSpider	37260.0

Resources

Reference

CAS NUMBER

17471-10-2

NORMAN SUSDAT

FDA SRS

5SFV0923XI

PubChem

40791

ChemSpider

37260.0

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

MONODESMETHYLDIPHENHYDRAMINE

Structure

Physicochemical Descriptors

Cross References