EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U46FO9XL97
EPA CompTox	DTXSID70883261

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U46FO9XL97

EPA CompTox

DTXSID70883261


InChI Key	SSGALQHXKMAJTL-UHFFFAOYSA-N
Smiles	O=C1C=2C=CC=CC2C(=O)C3=C(N)CCC(N)=C13
InChI	InChI=1/C14H12N2O2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-4H,5-6,15-16H2

InChI Key

SSGALQHXKMAJTL-UHFFFAOYSA-N

Smiles

O=C1C=2C=CC=CC2C(=O)C3=C(N)CCC(N)=C13

InChI

InChI=1/C14H12N2O2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-4H,5-6,15-16H2

Property Name	Value
Molecular Formula	C14H12N2O2
Molecular Weight	240.09
AlogP	1.29
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	86.18
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H12N2O2

Molecular Weight

240.09

AlogP

1.29

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Polar Surface Area

86.18

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	81-63-0
NORMAN SUSDAT
FDA SRS	U46FO9XL97

Resources

Reference

CAS NUMBER

81-63-0

NORMAN SUSDAT

FDA SRS

U46FO9XL97

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

1,4-DIAMINO-2,3-DIHYDROANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References