EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RHE0987NHE
EPA CompTox	DTXSID00210006

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RHE0987NHE

EPA CompTox

DTXSID00210006


InChI Key	WAVWONFNDBPAGA-UHFFFAOYSA-N
Smiles	CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3c(Sc4c2cc(Cl)cc4)cccc3)CC1
InChI	InChI=1S/C31H44ClN3O2S/c1-2-3-4-5-6-7-8-14-31(36)37-24-23-34-21-19-33(20-22-34)17-11-18-35-27-12-9-10-13-29(27)38-30-16-15-26(32)25-28(30)35/h9-10,12-13,15-16,25H,2-8,11,14,17-24H2,1H3

InChI Key

WAVWONFNDBPAGA-UHFFFAOYSA-N

Smiles

CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3c(Sc4c2cc(Cl)cc4)cccc3)CC1

InChI

InChI=1S/C31H44ClN3O2S/c1-2-3-4-5-6-7-8-14-31(36)37-24-23-34-21-19-33(20-22-34)17-11-18-35-27-12-9-10-13-29(27)38-30-16-15-26(32)25-28(30)35/h9-10,12-13,15-16,25H,2-8,11,14,17-24H2,1H3

Property Name	Value
Molecular Formula	C31H44Cl1N3O2S1
Molecular Weight	557.28
AlogP	7.63
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	15.0
Polar Surface Area	36.02
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C31H44Cl1N3O2S1

Molecular Weight

557.28

AlogP

7.63

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

15.0

Polar Surface Area

36.02

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	61120-81-8
NORMAN SUSDAT
FDA SRS	RHE0987NHE
PubChem	62873
ChemSpider	56603.0

Resources

Reference

CAS NUMBER

61120-81-8

NORMAN SUSDAT

FDA SRS

RHE0987NHE

PubChem

62873

ChemSpider

56603.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PERPHENAZINE DECANOATE

Structure

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