EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4064890

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4064890


InChI Key	OFKPVDIIXRRPRT-UHFFFAOYSA-N
Smiles	OC1=CC=C(N=NC2=CC(OC)=C(N=NC=3C=CC=CC3)C=C2OC)C=C1
InChI	InChI=1/C20H18N4O3/c1-26-19-13-18(24-22-15-8-10-16(25)11-9-15)20(27-2)12-17(19)23-21-14-6-4-3-5-7-14/h3-13,25H,1-2H3

InChI Key

OFKPVDIIXRRPRT-UHFFFAOYSA-N

Smiles

OC1=CC=C(N=NC2=CC(OC)=C(N=NC=3C=CC=CC3)C=C2OC)C=C1

InChI

InChI=1/C20H18N4O3/c1-26-19-13-18(24-22-15-8-10-16(25)11-9-15)20(27-2)12-17(19)23-21-14-6-4-3-5-7-14/h3-13,25H,1-2H3

Property Name	Value
Molecular Formula	C20H18N4O3
Molecular Weight	362.14
AlogP	6.24
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	88.13
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C20H18N4O3

Molecular Weight

362.14

AlogP

6.24

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

88.13

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	10000-42-7
NORMAN SUSDAT
PubChem	82283

Resources

Reference

CAS NUMBER

10000-42-7

NORMAN SUSDAT

PubChem

82283

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

PHENOL, 4-[[2,5-DIMETHOXY-4-(PHENYLAZO)PHENYL]AZO]- 10000-42-7 | DTXSID4064890

Structure

Physicochemical Descriptors

Cross References