EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PD85YF7CEP
EPA CompTox	DTXSID2062589

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PD85YF7CEP

EPA CompTox

DTXSID2062589


InChI Key	HCIIFBHDBOCSAF-MUZKIALCSA-N
Smiles	CCc1c(CC)c2=CC3=NC(=CC4=NC(=Cc5c(CC)c(CC)c([nH]5)C=c1[nH]2)C(=C4CC)CC)C(=C3CC)CC
InChI	InChI=1S/C36H46N4/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30/h17-20,37,40H,9-16H2,1-8H3/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-

InChI Key

HCIIFBHDBOCSAF-MUZKIALCSA-N

Smiles

CCc1c(CC)c2=CC3=NC(=CC4=NC(=Cc5c(CC)c(CC)c([nH]5)C=c1[nH]2)C(=C4CC)CC)C(=C3CC)CC

InChI

InChI=1S/C36H46N4/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30/h17-20,37,40H,9-16H2,1-8H3/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-

Property Name	Value
Molecular Formula	C36H46N4
Molecular Weight	534.37
AlogP	10.03
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	57.36
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C36H46N4

Molecular Weight

534.37

AlogP

10.03

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

57.36

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	2683-82-1
NORMAN SUSDAT
FDA SRS	PD85YF7CEP
PubChem	102311
ChemSpider	10445887.0

Resources

Reference

CAS NUMBER

2683-82-1

NORMAN SUSDAT

FDA SRS

PD85YF7CEP

PubChem

102311

ChemSpider

10445887.0

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

OCTAETHYLPORPHYRIN

Structure

Physicochemical Descriptors

Cross References