EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1067386

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1067386


InChI Key	JPVMUULPJCDXNQ-UHFFFAOYSA-N
Smiles	CC(C)CCCCCc1cc2c(Nc3c(S2)cc(CCCCCC(C)C)cc3)cc1
InChI	InChI=1S/C28H41NS/c1-21(2)11-7-5-9-13-23-15-17-25-27(19-23)30-28-20-24(16-18-26(28)29-25)14-10-6-8-12-22(3)4/h15-22,29H,5-14H2,1-4H3

InChI Key

JPVMUULPJCDXNQ-UHFFFAOYSA-N

Smiles

CC(C)CCCCCc1cc2c(Nc3c(S2)cc(CCCCCC(C)C)cc3)cc1

InChI

InChI=1S/C28H41NS/c1-21(2)11-7-5-9-13-23-15-17-25-27(19-23)30-28-20-24(16-18-26(28)29-25)14-10-6-8-12-22(3)4/h15-22,29H,5-14H2,1-4H3

Property Name	Value
Molecular Formula	C28H41N1S1
Molecular Weight	423.3
AlogP	9.41
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	12.03
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C28H41N1S1

Molecular Weight

423.3

AlogP

9.41

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

12.03

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	28452-78-0
NORMAN SUSDAT
PubChem	168806
ChemSpider	147662.0

Resources

Reference

CAS NUMBER

28452-78-0

NORMAN SUSDAT

PubChem

168806

ChemSpider

147662.0

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

10H-PHENOTHIAZINE, 3,7-DIISOOCTYL-

Structure

Physicochemical Descriptors

Cross References