EcoDrugPlus


Synonyms	Spiradoline
Status
Molecule Category	Free-form
UNII	N18ZH0M4NP
EPA CompTox	DTXSID1048679

Synonyms

Spiradoline

Status

Molecule Category

Free-form

UNII

N18ZH0M4NP

EPA CompTox

DTXSID1048679


InChI Key	NYKCGQQJNVPOLU-UHFFFAOYSA-N
Smiles	CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCC2(CCCO2)CC1N1CCCC1
InChI	InChI=1S/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3

InChI Key

NYKCGQQJNVPOLU-UHFFFAOYSA-N

Smiles

CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCC2(CCCO2)CC1N1CCCC1

InChI

InChI=1S/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3

Property Name	Value
Molecular Formula	C22H30Cl2N2O2
Molecular Weight	425.4
AlogP	4.56
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	32.78
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C22H30Cl2N2O2

Molecular Weight

425.4

AlogP

4.56

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

32.78

Molecular species

BASE

Aromatic Rings

1.0

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	87151-85-7
ChEMBL	CHEMBL118865
FDA SRS	N18ZH0M4NP
Guide to Pharmacology	1653
PubChem	55652
SureChEMBL	SCHEMBL4545384

Resources

Reference

CAS NUMBER

87151-85-7

ChEMBL

CHEMBL118865

FDA SRS

N18ZH0M4NP

Guide to Pharmacology

1653

PubChem

55652

SureChEMBL

SCHEMBL4545384

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, 23^rd March 2026

SPIRADOLINE

Structure

Physicochemical Descriptors

Cross References