EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HEO6302D6D
EPA CompTox	DTXSID0025076

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HEO6302D6D

EPA CompTox

DTXSID0025076


InChI Key	GJCHQJDEYFYWER-UHFFFAOYSA-N
Smiles	Oc1ccc(c2c1C(=O)c1c(C2=O)c(ccc1O)[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C14H6N2O8/c17-7-3-1-5(15(21)22)9-11(7)14(20)12-8(18)4-2-6(16(23)24)10(12)13(9)19/h1-4,17-18H

InChI Key

GJCHQJDEYFYWER-UHFFFAOYSA-N

Smiles

Oc1ccc(c2c1C(=O)c1c(C2=O)c(ccc1O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C14H6N2O8/c17-7-3-1-5(15(21)22)9-11(7)14(20)12-8(18)4-2-6(16(23)24)10(12)13(9)19/h1-4,17-18H

Property Name	Value
Molecular Formula	C14H6N2O8
Molecular Weight	330.01
AlogP	1.69
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	160.88
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C14H6N2O8

Molecular Weight

330.01

AlogP

1.69

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

160.88

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	81-55-0
NORMAN SUSDAT
FDA SRS	HEO6302D6D
PubChem	3378440
ChemSpider	307485.0

Resources

Reference

CAS NUMBER

81-55-0

NORMAN SUSDAT

FDA SRS

HEO6302D6D

PubChem

3378440

ChemSpider

307485.0

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

1,8-DIHYDROXY-4,5-DINITROANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References