EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5068657

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5068657


InChI Key	HOWCUYQDKCPWDV-UHFFFAOYSA-N
Smiles	CC(C)(C)CC(C)(C)C1=C/C(=N/Nc2ccccc2[N+](=O)[O-])/C(=O)C=C1
InChI	InChI=1S/C20H25N3O3/c1-19(2,3)13-20(4,5)14-10-11-18(24)16(12-14)22-21-15-8-6-7-9-17(15)23(25)26/h6-12,21H,13H2,1-5H3/b22-16-

InChI Key

HOWCUYQDKCPWDV-UHFFFAOYSA-N

Smiles

CC(C)(C)CC(C)(C)C1=C/C(=N/Nc2ccccc2[N+](=O)[O-])/C(=O)C=C1

InChI

InChI=1S/C20H25N3O3/c1-19(2,3)13-20(4,5)14-10-11-18(24)16(12-14)22-21-15-8-6-7-9-17(15)23(25)26/h6-12,21H,13H2,1-5H3/b22-16-

Property Name	Value
Molecular Formula	C20H25N3O3
Molecular Weight	355.19
AlogP	4.89
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	84.6
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H25N3O3

Molecular Weight

355.19

AlogP

4.89

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

84.6

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	51656-57-6
NORMAN SUSDAT
ChemSpider	5004801.0

Resources

Reference

CAS NUMBER

51656-57-6

NORMAN SUSDAT

ChemSpider

5004801.0

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...

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Last update: Monday, 3 November 2025

PHENOL, 2-[(2-NITROPHENYL)AZO]-4-(1,1,3,3-TETRAMETHYLBUTYL)-

Structure

Physicochemical Descriptors

Cross References