EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P4R58MDJ8N
EPA CompTox	DTXSID50218916

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P4R58MDJ8N

EPA CompTox

DTXSID50218916


InChI Key	QUGVPYUFTHJBAS-UHFFFAOYSA-N
Smiles	CC(C)Nc1c2C(=O)c3c(O)ccc(c3C(=O)c2c(O)cc1)[N+](=O)[O-]
InChI	InChI=1S/C17H14N2O6/c1-7(2)18-8-3-5-10(20)14-12(8)16(22)15-11(21)6-4-9(19(24)25)13(15)17(14)23/h3-7,18,20-21H,1-2H3

InChI Key

QUGVPYUFTHJBAS-UHFFFAOYSA-N

Smiles

CC(C)Nc1c2C(=O)c3c(O)ccc(c3C(=O)c2c(O)cc1)[N+](=O)[O-]

InChI

InChI=1S/C17H14N2O6/c1-7(2)18-8-3-5-10(20)14-12(8)16(22)15-11(21)6-4-9(19(24)25)13(15)17(14)23/h3-7,18,20-21H,1-2H3

Property Name	Value
Molecular Formula	C17H14N2O6
Molecular Weight	342.09
AlogP	2.6
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	129.77
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C17H14N2O6

Molecular Weight

342.09

AlogP

2.6

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

129.77

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	68808-55-9
NORMAN SUSDAT
FDA SRS	P4R58MDJ8N
PubChem	102438175
ChemSpider	17333440.0

Resources

Reference

CAS NUMBER

68808-55-9

NORMAN SUSDAT

FDA SRS

P4R58MDJ8N

PubChem

102438175

ChemSpider

17333440.0

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

1,5-DIHYDROXY-4-((1-METHYLETHYL)AMINO)-8-NITROANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References