EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SDB2SH8G5K
EPA CompTox	DTXSID2061272

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SDB2SH8G5K

EPA CompTox

DTXSID2061272


InChI Key	YNHJECZULSZAQK-LWQDQPMZSA-N
Smiles	[nH]1c2ccc1C(=C1C=CC(=N1)C(=C1C=CC(=N1)C(=c1[nH]c(=C2c2ccccc2)cc1)c1ccccc1)c1ccccc1)c1ccccc1
InChI	InChI=1S/C44H30N4/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36/h1-28,45,48H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-

InChI Key

YNHJECZULSZAQK-LWQDQPMZSA-N

Smiles

[nH]1c2ccc1C(=C1C=CC(=N1)C(=C1C=CC(=N1)C(=c1[nH]c(=C2c2ccccc2)cc1)c1ccccc1)c1ccccc1)c1ccccc1

InChI

InChI=1S/C44H30N4/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36/h1-28,45,48H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-

Property Name	Value
Molecular Formula	C44H30N4
Molecular Weight	614.25
AlogP	11.32
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	57.36
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C44H30N4

Molecular Weight

614.25

AlogP

11.32

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

57.36

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	917-23-7
NORMAN SUSDAT
FDA SRS	SDB2SH8G5K
PubChem	86280046
ChemSpider	21171760.0

Resources

Reference

CAS NUMBER

917-23-7

NORMAN SUSDAT

FDA SRS

SDB2SH8G5K

PubChem

86280046

ChemSpider

21171760.0

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, 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, 3 November 2025

21H,23H-PORPHINE, 5,10,15,20-TETRAPHENYL-

Structure

Physicochemical Descriptors

Cross References