EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals ; Drinking Water Chemicals
Molecule Category	Free-form
UNII	V5PUF4VLGY
EPA CompTox	DTXSID9025906

Keyword(s):

Plastic additives ; Food Contact Chemicals ; Drinking Water Chemicals

Molecule Category

Free-form

UNII

V5PUF4VLGY

EPA CompTox

DTXSID9025906


InChI Key	IEQIEDJGQAUEQZ-UHFFFAOYSA-N
Smiles	[Co++].[n-]1c2=NC3=NC(=Nc4c5ccccc5c([n-]4)N=C4N=C(N=c1c1ccccc21)c1ccccc41)c1ccccc31
InChI	InChI=1S/C32H18N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16H,(H2,33,34,35,36,37,38,39,40)

InChI Key

IEQIEDJGQAUEQZ-UHFFFAOYSA-N

Smiles

[Co++].[n-]1c2=NC3=NC(=Nc4c5ccccc5c([n-]4)N=C4N=C(N=c1c1ccccc21)c1ccccc41)c1ccccc31

InChI

InChI=1S/C32H18N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16H,(H2,33,34,35,36,37,38,39,40)

Property Name	Value
Molecular Formula	C32H18N8
Molecular Weight	514.17
AlogP	6.77
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Polar Surface Area	108.92
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C32H18N8

Molecular Weight

514.17

AlogP

6.77

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Polar Surface Area

108.92

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	574-93-6
NORMAN SUSDAT
FDA SRS	V5PUF4VLGY
PubChem	86280045
ChemSpider	21171875.0

Resources

Reference

CAS NUMBER

574-93-6

NORMAN SUSDAT

FDA SRS

V5PUF4VLGY

PubChem

86280045

ChemSpider

21171875.0

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

29H,31H-PHTHALOCYANINE

Structure

Physicochemical Descriptors

Cross References