EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80174258

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80174258


InChI Key	XOQCIBMHBHDBQP-UHFFFAOYSA-N
Smiles	Cc1ccc(c(Oc2ccccc2N)c1)C(C)(C)C
InChI	InChI=1S/C17H21NO/c1-12-9-10-13(17(2,3)4)16(11-12)19-15-8-6-5-7-14(15)18/h5-11H,18H2,1-4H3

InChI Key

XOQCIBMHBHDBQP-UHFFFAOYSA-N

Smiles

Cc1ccc(c(Oc2ccccc2N)c1)C(C)(C)C

InChI

InChI=1S/C17H21NO/c1-12-9-10-13(17(2,3)4)16(11-12)19-15-8-6-5-7-14(15)18/h5-11H,18H2,1-4H3

Property Name	Value
Molecular Formula	C17H21N1O1
Molecular Weight	255.16
AlogP	4.67
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	35.25
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C17H21N1O1

Molecular Weight

255.16

AlogP

4.67

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

35.25

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	20349-42-2
NORMAN SUSDAT
PubChem	88503
ChemSpider	79854.0

Resources

Reference

CAS NUMBER

20349-42-2

NORMAN SUSDAT

PubChem

88503

ChemSpider

79854.0

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

2-(2-TERT-BUTYL-5-METHYLPHENOXY)ANILINE

Structure

Physicochemical Descriptors

Cross References