EcoDrugPlus


Keyword(s):	Persistent mobile and Toxic Substances
Molecule Category	Free-form

Keyword(s):

Persistent mobile and Toxic Substances

Molecule Category

Free-form


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	HMHNPBXGEXSGLR-UHFFFAOYSA-N
Smiles	Nc1c(cc(-c2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)S(O)(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S(O)(=O)=O
InChI	InChI=1S/C28H16N2O10S2/c29-23-17(41(35,36)37)9-15(19-21(23)27(33)13-7-3-1-5-11(13)25(19)31)16-10-18(42(38,39)40)24(30)22-20(16)26(32)12-6-2-4-8-14(12)28(22)34/h1-10H,29-30H2,(H,35,36,37)(H,38,39,40)

InChI Key

HMHNPBXGEXSGLR-UHFFFAOYSA-N

Smiles

Nc1c(cc(-c2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)S(O)(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S(O)(=O)=O

InChI

InChI=1S/C28H16N2O10S2/c29-23-17(41(35,36)37)9-15(19-21(23)27(33)13-7-3-1-5-11(13)25(19)31)16-10-18(42(38,39)40)24(30)22-20(16)26(32)12-6-2-4-8-14(12)28(22)34/h1-10H,29-30H2,(H,35,36,37)(H,38,39,40)

Property Name	Value
Molecular Formula	C28H16N2O10S2
Molecular Weight	604.02
AlogP	2.56
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	229.06
Molecular species	None
Aromatic Rings	4.0
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C28H16N2O10S2

Molecular Weight

604.02

AlogP

2.56

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

229.06

Molecular species

None

Aromatic Rings

4.0

Heavy Atoms

42.0

Resources	Reference
NORMAN SUSDAT
PubChem	80120
ChemSpider	72369.0

Resources

Reference

NORMAN SUSDAT

PubChem

80120

ChemSpider

72369.0


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

1-AMINO-4-(4-AMINO-9,10-DIOXO-3-SULFOANTHRACEN-1-YL)-9,10-DIOXOANTHRACENE-2-SULFONIC ACID

Structure

Physicochemical Descriptors

Cross References