EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LC557799DG
EPA CompTox	DTXSID0051603

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LC557799DG

EPA CompTox

DTXSID0051603


InChI Key	YLZSIUVOIFJGQZ-UHFFFAOYSA-N
Smiles	CN(C)c1ccc(cc1)C(O)c1ccc(cc1)N(C)C
InChI	InChI=1S/C17H22N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12,17,20H,1-4H3

InChI Key

YLZSIUVOIFJGQZ-UHFFFAOYSA-N

Smiles

CN(C)c1ccc(cc1)C(O)c1ccc(cc1)N(C)C

InChI

InChI=1S/C17H22N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12,17,20H,1-4H3

Property Name	Value
Molecular Formula	C17H22N2O1
Molecular Weight	270.17
AlogP	2.9
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	26.71
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C17H22N2O1

Molecular Weight

270.17

AlogP

2.9

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

26.71

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	119-58-4
NORMAN SUSDAT
FDA SRS	LC557799DG
PubChem	92742
ChemSpider	83720.0

Resources

Reference

CAS NUMBER

119-58-4

NORMAN SUSDAT

FDA SRS

LC557799DG

PubChem

92742

ChemSpider

83720.0

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

4,4'-BIS(DIMETHYLAMINO)BENZHYDROL

Structure

Physicochemical Descriptors

Cross References