EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4051370

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4051370


InChI Key	SYCJYZYJLXUTOQ-UHFFFAOYSA-N
Smiles	[Co++].OS(=O)(=O)C1=CC=C2C3=NC(=N/C4=C5C=CC=CC5=C([N-]4)N=C4/N=C(/N=C5[N-]/C(=N3)C3=CC=CC=C53)C3=CC=CC=C43)C2=C1
InChI	InChI=1S/C32H18N8O3S/c41-44(42,43)16-13-14-23-24(15-16)32-39-30-22-12-6-5-11-21(22)28(37-30)35-26-18-8-2-1-7-17(18)25(33-26)34-27-19-9-3-4-10-20(19)29(36-27)38-31(23)40-32/h1-15H,(H,41,42,43)(H2,33,34,35,36,37,38,39,40)

InChI Key

SYCJYZYJLXUTOQ-UHFFFAOYSA-N

Smiles

[Co++].OS(=O)(=O)C1=CC=C2C3=NC(=N/C4=C5C=CC=CC5=C([N-]4)N=C4/N=C(/N=C5[N-]/C(=N3)C3=CC=CC=C53)C3=CC=CC=C43)C2=C1

InChI

InChI=1S/C32H18N8O3S/c41-44(42,43)16-13-14-23-24(15-16)32-39-30-22-12-6-5-11-21(22)28(37-30)35-26-18-8-2-1-7-17(18)25(33-26)34-27-19-9-3-4-10-20(19)29(36-27)38-31(23)40-32/h1-15H,(H,41,42,43)(H2,33,34,35,36,37,38,39,40)

Property Name	Value
Molecular Formula	C32H18N8O3S1
Molecular Weight	594.12
AlogP	6.02
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	163.29
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C32H18N8O3S1

Molecular Weight

594.12

AlogP

6.02

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

163.29

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	30638-08-5
NORMAN SUSDAT
ChemSpider	14580149.0

Resources

Reference

CAS NUMBER

30638-08-5

NORMAN SUSDAT

ChemSpider

14580149.0

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...

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Last update: Monday, 3 November 2025

PHTHALOCYANINEMONOSULFONIC ACID COBALT(II) COMPLEX

Structure

Physicochemical Descriptors

Cross References