EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V2HR3Y9D6Y
EPA CompTox	DTXSID9060736

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V2HR3Y9D6Y

EPA CompTox

DTXSID9060736


InChI Key	YJHZQWSSAFUAIG-UHFFFAOYSA-N
Smiles	OC1=CC=C(N=NC=2C=CC=CC2)C=C1C
InChI	InChI=1/C13H12N2O/c1-10-9-12(7-8-13(10)16)15-14-11-5-3-2-4-6-11/h2-9,16H,1H3

InChI Key

YJHZQWSSAFUAIG-UHFFFAOYSA-N

Smiles

OC1=CC=C(N=NC=2C=CC=CC2)C=C1C

InChI

InChI=1/C13H12N2O/c1-10-9-12(7-8-13(10)16)15-14-11-5-3-2-4-6-11/h2-9,16H,1H3

Property Name	Value
Molecular Formula	C13H12N2O
Molecular Weight	212.09
AlogP	4.12
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	44.95
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H12N2O

Molecular Weight

212.09

AlogP

4.12

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

44.95

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	621-66-9
NORMAN SUSDAT
FDA SRS	V2HR3Y9D6Y
PubChem	101340

Resources

Reference

CAS NUMBER

621-66-9

NORMAN SUSDAT

FDA SRS

V2HR3Y9D6Y

PubChem

101340

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, 2-METHYL-4-(PHENYLAZO)-

Structure

Physicochemical Descriptors

Cross References