EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID00211316

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID00211316


InChI Key	QXGWICIUAPRYQT-UHFFFAOYSA-N
Smiles	Cl.O=C(C=1C=CC=CC1)C2=C(OCC(O)CNC(C)C)C=C(C=C2C)C
InChI	InChI=1/C21H27NO3.ClH/c1-14(2)22-12-18(23)13-25-19-11-15(3)10-16(4)20(19)21(24)17-8-6-5-7-9-17;/h5-11,14,18,22-23H,12-13H2,1-4H3;1H

InChI Key

QXGWICIUAPRYQT-UHFFFAOYSA-N

Smiles

Cl.O=C(C=1C=CC=CC1)C2=C(OCC(O)CNC(C)C)C=C(C=C2C)C

InChI

InChI=1/C21H27NO3.ClH/c1-14(2)22-12-18(23)13-25-19-11-15(3)10-16(4)20(19)21(24)17-8-6-5-7-9-17;/h5-11,14,18,22-23H,12-13H2,1-4H3;1H

Property Name	Value
Molecular Formula	C21H27NO3
Molecular Weight	377.18
AlogP	3.69
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	58.56
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H27NO3

Molecular Weight

377.18

AlogP

3.69

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

58.56

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	62261-89-6
NORMAN SUSDAT
PubChem	20341532

Resources

Reference

CAS NUMBER

62261-89-6

NORMAN SUSDAT

PubChem

20341532

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...

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Last update: Monday, 3 November 2025

(RS)-2-(2-HYDROXY-3-ISOPROPYLAMINOPROPOXY)-4,6-DIMETHYLBENZOPHENONE HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References