EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TN5YFF4JQQ
EPA CompTox	DTXSID701301472

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TN5YFF4JQQ

EPA CompTox

DTXSID701301472


InChI Key	XKJRYOAGNVYYIU-UHFFFAOYSA-N
Smiles	OC1=CC=C(C=C1N)C(C)CC
InChI	InChI=1/C10H15NO/c1-3-7(2)8-4-5-10(12)9(11)6-8/h4-7,12H,3,11H2,1-2H3

InChI Key

XKJRYOAGNVYYIU-UHFFFAOYSA-N

Smiles

OC1=CC=C(C=C1N)C(C)CC

InChI

InChI=1/C10H15NO/c1-3-7(2)8-4-5-10(12)9(11)6-8/h4-7,12H,3,11H2,1-2H3

Property Name	Value
Molecular Formula	C10H15NO
Molecular Weight	165.12
AlogP	2.49
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	46.25
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H15NO

Molecular Weight

165.12

AlogP

2.49

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

46.25

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	3280-71-5
NORMAN SUSDAT
FDA SRS	TN5YFF4JQQ
PubChem	100028

Resources

Reference

CAS NUMBER

3280-71-5

NORMAN SUSDAT

FDA SRS

TN5YFF4JQQ

PubChem

100028

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

2-AMINO-4-SEC-BUTYLPHENOL

Structure

Physicochemical Descriptors

Cross References