EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1028994

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1028994


InChI Key	CZEIGGLJGJHNCD-UHFFFAOYSA-N
Smiles	O=[N+]([O-])C=1C=CC=CC1N=NC=2C=C(C=C(C2O)C(C=3C=CC=CC3)(C)C)C(C=4C=CC=CC4)(C)C
InChI	InChI=1/C30H29N3O3/c1-29(2,21-13-7-5-8-14-21)23-19-24(30(3,4)22-15-9-6-10-16-22)28(34)26(20-23)32-31-25-17-11-12-18-27(25)33(35)36/h5-20,34H,1-4H3

InChI Key

CZEIGGLJGJHNCD-UHFFFAOYSA-N

Smiles

O=[N+]([O-])C=1C=CC=CC1N=NC=2C=C(C=C(C2O)C(C=3C=CC=CC3)(C)C)C(C=4C=CC=CC4)(C)C

InChI

InChI=1/C30H29N3O3/c1-29(2,21-13-7-5-8-14-21)23-19-24(30(3,4)22-15-9-6-10-16-22)28(34)26(20-23)32-31-25-17-11-12-18-27(25)33(35)36/h5-20,34H,1-4H3

Property Name	Value
Molecular Formula	C30H30N3O3
Molecular Weight	479.22
AlogP	8.37
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	88.09
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C30H30N3O3

Molecular Weight

479.22

AlogP

8.37

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

88.09

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	70693-50-4
NORMAN SUSDAT
PubChem	116810

Resources

Reference

CAS NUMBER

70693-50-4

NORMAN SUSDAT

PubChem

116810

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

2,4-BIS(1-METHYL-1-PHENYLETHYL)-6-[(2-NITROPHENYL)AZO]PHENOL

Structure

Physicochemical Descriptors

Cross References