EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	B7REK2R84C
EPA CompTox	DTXSID30201886

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

B7REK2R84C

EPA CompTox

DTXSID30201886


InChI Key	CNNVSINJDJNHQK-LMOVPXPDSA-N
Smiles	Cl.CN1CCO[C@@H](c2ccccc2)c3ccccc3C1
InChI	InChI=1/C17H19NO.ClH/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18;/h2-10,17H,11-13H2,1H3;1H

InChI Key

CNNVSINJDJNHQK-LMOVPXPDSA-N

Smiles

Cl.CN1CCO[C@@H](c2ccccc2)c3ccccc3C1

InChI

InChI=1/C17H19NO.ClH/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18;/h2-10,17H,11-13H2,1H3;1H

Property Name	Value
Molecular Formula	C17H20ClNO
Molecular Weight	289.12
AlogP	3.66
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	12.47
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C17H20ClNO

Molecular Weight

289.12

AlogP

3.66

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

12.47

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	53648-31-0
NORMAN SUSDAT
FDA SRS	B7REK2R84C

Resources

Reference

CAS NUMBER

53648-31-0

NORMAN SUSDAT

FDA SRS

B7REK2R84C

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

(S)-3,4,5,6-TETRAHYDRO-5-METHYL-1-PHENYL-1H-2,5-BENZOXAZOCINE HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References