EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	APA7FC5E8Y
EPA CompTox	DTXSID60159624

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

APA7FC5E8Y

EPA CompTox

DTXSID60159624


InChI Key	KGHVJZBVGOZVPN-UHFFFAOYSA-N
Smiles	CCCCOc1cc(N)c(OCCCC)cc1
InChI	InChI=1S/C14H23NO2/c1-3-5-9-16-12-7-8-14(13(15)11-12)17-10-6-4-2/h7-8,11H,3-6,9-10,15H2,1-2H3

InChI Key

KGHVJZBVGOZVPN-UHFFFAOYSA-N

Smiles

CCCCOc1cc(N)c(OCCCC)cc1

InChI

InChI=1S/C14H23NO2/c1-3-5-9-16-12-7-8-14(13(15)11-12)17-10-6-4-2/h7-8,11H,3-6,9-10,15H2,1-2H3

Property Name	Value
Molecular Formula	C14H23N1O2
Molecular Weight	237.17
AlogP	3.63
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	44.48
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H23N1O2

Molecular Weight

237.17

AlogP

3.63

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

44.48

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	136-76-5
NORMAN SUSDAT
FDA SRS	APA7FC5E8Y
PubChem	67295
ChemSpider	60627.0

Resources

Reference

CAS NUMBER

136-76-5

NORMAN SUSDAT

FDA SRS

APA7FC5E8Y

PubChem

67295

ChemSpider

60627.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2,5-DIBUTOXYANILINE

Structure

Physicochemical Descriptors

Cross References