EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	958REG2WEJ
EPA CompTox	DTXSID50240515

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

958REG2WEJ

EPA CompTox

DTXSID50240515


InChI Key	BZLMAJBVRRXFGP-VRTOBVRTSA-N
Smiles	Cl.O=C(C=CC=1C=CC=CC1)C2=CC(=CC=C2O)N(C)C
InChI	InChI=1/C17H17NO2.ClH/c1-18(2)14-9-11-17(20)15(12-14)16(19)10-8-13-6-4-3-5-7-13;/h3-12,20H,1-2H3;1H

InChI Key

BZLMAJBVRRXFGP-VRTOBVRTSA-N

Smiles

Cl.O=C(C=CC=1C=CC=CC1)C2=CC(=CC=C2O)N(C)C

InChI

InChI=1/C17H17NO2.ClH/c1-18(2)14-9-11-17(20)15(12-14)16(19)10-8-13-6-4-3-5-7-13;/h3-12,20H,1-2H3;1H

Property Name	Value
Molecular Formula	C17H17NO2
Molecular Weight	303.1
AlogP	3.78
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	40.54
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H17NO2

Molecular Weight

303.1

AlogP

3.78

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

40.54

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	94094-56-1
NORMAN SUSDAT
FDA SRS	958REG2WEJ

Resources

Reference

CAS NUMBER

94094-56-1

NORMAN SUSDAT

FDA SRS

958REG2WEJ

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

5'-(DIMETHYLAMINO)-2'-HYDROXYCHALCONE HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References