EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90918009

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90918009


InChI Key	NABHKBGZIKOEJG-UHFFFAOYSA-N
Smiles	OC1=CC=C(N)C2=C1C(O)C=3C(N)=CC=C(O)C3C2O
InChI	InChI=1/C14H14N2O4/c15-5-1-3-7(17)11-9(5)13(19)12-8(18)4-2-6(16)10(12)14(11)20/h1-4,13-14,17-20H,15-16H2

InChI Key

NABHKBGZIKOEJG-UHFFFAOYSA-N

Smiles

OC1=CC=C(N)C2=C1C(O)C=3C(N)=CC=C(O)C3C2O

InChI

InChI=1/C14H14N2O4/c15-5-1-3-7(17)11-9(5)13(19)12-8(18)4-2-6(16)10(12)14(11)20/h1-4,13-14,17-20H,15-16H2

Property Name	Value
Molecular Formula	C14H14N2O4
Molecular Weight	274.1
AlogP	0.74
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	6.0
Polar Surface Area	132.96
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H14N2O4

Molecular Weight

274.1

AlogP

0.74

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

6.0

Polar Surface Area

132.96

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	93778-47-3
NORMAN SUSDAT
PubChem	3022337

Resources

Reference

CAS NUMBER

93778-47-3

NORMAN SUSDAT

PubChem

3022337

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 23^rd March 2026

4,8-DIAMINO-9,10-DIHYDROANTHRACENE-1,5,9,10-TETROL

Structure

Physicochemical Descriptors

Cross References