EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80916675

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80916675


InChI Key	BRWUPFWYFPEOMA-UHFFFAOYSA-N
Smiles	OC1C=2C=CC=CC2C(O)C=3C(N)=CC=C(N)C31
InChI	InChI=1/C14H14N2O2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,13-14,17-18H,15-16H2

InChI Key

BRWUPFWYFPEOMA-UHFFFAOYSA-N

Smiles

OC1C=2C=CC=CC2C(O)C=3C(N)=CC=C(N)C31

InChI

InChI=1/C14H14N2O2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,13-14,17-18H,15-16H2

Property Name	Value
Molecular Formula	C14H14N2O2
Molecular Weight	242.11
AlogP	1.33
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Polar Surface Area	92.5
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H14N2O2

Molecular Weight

242.11

AlogP

1.33

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Polar Surface Area

92.5

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	94021-86-0
NORMAN SUSDAT
PubChem	3023287

Resources

Reference

CAS NUMBER

94021-86-0

NORMAN SUSDAT

PubChem

3023287

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-9,10-DIHYDROANTHRACENE-9,10-DIOL

Structure

Physicochemical Descriptors

Cross References