EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WO31V62797
EPA CompTox	DTXSID001024237

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WO31V62797

EPA CompTox

DTXSID001024237


InChI Key	PSHBCUHYCLAGPZ-BAOLWLNASA-N
Smiles	O=C1NC2(OC1C)CCCCC2OC=3C=CC=C(Cl)C3
InChI	InChI=1/C15H18ClNO3/c1-10-14(18)17-15(20-10)8-3-2-7-13(15)19-12-6-4-5-11(16)9-12/h4-6,9-10,13H,2-3,7-8H2,1H3,(H,17,18)

InChI Key

PSHBCUHYCLAGPZ-BAOLWLNASA-N

Smiles

O=C1NC2(OC1C)CCCCC2OC=3C=CC=C(Cl)C3

InChI

InChI=1/C15H18ClNO3/c1-10-14(18)17-15(20-10)8-3-2-7-13(15)19-12-6-4-5-11(16)9-12/h4-6,9-10,13H,2-3,7-8H2,1H3,(H,17,18)

Property Name	Value
Molecular Formula	C15H18ClNO3
Molecular Weight	295.1
AlogP	3.73
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	51.05
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H18ClNO3

Molecular Weight

295.1

AlogP

3.73

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

51.05

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	59798-73-1
NORMAN SUSDAT
FDA SRS	WO31V62797
PubChem	10063117

Resources

Reference

CAS NUMBER

59798-73-1

NORMAN SUSDAT

FDA SRS

WO31V62797

PubChem

10063117

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

ENILOSPIRONE

Structure

Physicochemical Descriptors

Cross References