EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z6RS3DKN8J
EPA CompTox	DTXSID40169963

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z6RS3DKN8J

EPA CompTox

DTXSID40169963


InChI Key	PWEGQJCIAMJJHC-UHFFFAOYSA-N
Smiles	CCCCCCC(=O)OCCN1CCN(CCCN2c3c(Sc4c2cc(Cl)cc4)cccc3)CC1
InChI	InChI=1S/C28H38ClN3O2S/c1-2-3-4-5-11-28(33)34-21-20-31-18-16-30(17-19-31)14-8-15-32-24-9-6-7-10-26(24)35-27-13-12-23(29)22-25(27)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3

InChI Key

PWEGQJCIAMJJHC-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C28H38ClN3O2S/c1-2-3-4-5-11-28(33)34-21-20-31-18-16-30(17-19-31)14-8-15-32-24-9-6-7-10-26(24)35-27-13-12-23(29)22-25(27)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3

Property Name	Value
Molecular Formula	C28H38Cl1N3O2S1
Molecular Weight	515.24
AlogP	6.46
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	12.0
Polar Surface Area	36.02
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C28H38Cl1N3O2S1

Molecular Weight

515.24

AlogP

6.46

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

12.0

Polar Surface Area

36.02

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	17528-28-8
NORMAN SUSDAT
FDA SRS	Z6RS3DKN8J
PubChem	62871
ChemSpider	56601.0

Resources

Reference

CAS NUMBER

17528-28-8

NORMAN SUSDAT

FDA SRS

Z6RS3DKN8J

PubChem

62871

ChemSpider

56601.0

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 ENANTHATE

Structure

Physicochemical Descriptors

Cross References