EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MXO138JCBP

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MXO138JCBP


InChI Key	GXXUNNMUTUOPQS-UHFFFAOYSA-O
Smiles	[Cl-].C[N+](C)(CCO)CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChI	InChI=1S/C13H28N2O7.ClH/c1-15(2,6-7-16)5-3-4-14-13(22)12(21)11(20)10(19)9(18)8-17;/h9-12,16-21H,3-8H2,1-2H3;1H/t9-,10-,11+,12-;/m1./s1

InChI Key

GXXUNNMUTUOPQS-UHFFFAOYSA-O

Smiles

[Cl-].C[N+](C)(CCO)CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

InChI

InChI=1S/C13H28N2O7.ClH/c1-15(2,6-7-16)5-3-4-14-13(22)12(21)11(20)10(19)9(18)8-17;/h9-12,16-21H,3-8H2,1-2H3;1H/t9-,10-,11+,12-;/m1./s1

Property Name	Value
Molecular Formula	C13H29N2O7
Molecular Weight	360.17
AlogP	-3.94
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	11.0
Polar Surface Area	156.8
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C13H29N2O7

Molecular Weight

360.17

AlogP

-3.94

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

11.0

Polar Surface Area

156.8

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	51812-80-7
NORMAN SUSDAT
FDA SRS	MXO138JCBP
PubChem	21960604
ChemSpider	36682.0

Resources

Reference

CAS NUMBER

51812-80-7

NORMAN SUSDAT

FDA SRS

MXO138JCBP

PubChem

21960604

ChemSpider

36682.0

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

QUATERNIUM-22

Structure

Physicochemical Descriptors

Cross References