EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q22H41O18D
EPA CompTox	DTXSID30891448

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q22H41O18D

EPA CompTox

DTXSID30891448


InChI Key	HKGWQUVGHPDEBZ-OLZOCXBDSA-N
Smiles	CC12CCN(C1N(C3=C2C=C(C=C3)O)C)C
InChI	InChI=1S/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3/t12-,13+/m1/s1

InChI Key

HKGWQUVGHPDEBZ-OLZOCXBDSA-N

Smiles

CC12CCN(C1N(C3=C2C=C(C=C3)O)C)C

InChI

InChI=1S/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3/t12-,13+/m1/s1

Property Name	Value
Molecular Formula	C13H18N2O1
Molecular Weight	218.14
AlogP	1.76
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	26.71
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H18N2O1

Molecular Weight

218.14

AlogP

1.76

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

26.71

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	469-22-7
NORMAN SUSDAT
FDA SRS	Q22H41O18D
PubChem	1250
ChemSpider	1212.0

Resources

Reference

CAS NUMBER

469-22-7

NORMAN SUSDAT

FDA SRS

Q22H41O18D

PubChem

1250

ChemSpider

1212.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

ESEROLINE

Structure

Physicochemical Descriptors

Cross References