EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F557GC7UE3
EPA CompTox	DTXSID2071073

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F557GC7UE3

EPA CompTox

DTXSID2071073


InChI Key	DWVOZKAOIUGQCB-UHFFFAOYSA-N
Smiles	CCC(CO)(CO)COC(=O)CCCCCN
InChI	InChI=1S/C12H25NO4/c1-2-12(8-14,9-15)10-17-11(16)6-4-3-5-7-13/h14-15H,2-10,13H2,1H3

InChI Key

DWVOZKAOIUGQCB-UHFFFAOYSA-N

Smiles

CCC(CO)(CO)COC(=O)CCCCCN

InChI

InChI=1S/C12H25NO4/c1-2-12(8-14,9-15)10-17-11(16)6-4-3-5-7-13/h14-15H,2-10,13H2,1H3

Property Name	Value
Molecular Formula	C12H25N1O4
Molecular Weight	247.18
AlogP	0.43
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	10.0
Polar Surface Area	92.78
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H25N1O4

Molecular Weight

247.18

AlogP

0.43

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

10.0

Polar Surface Area

92.78

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	68084-20-8
NORMAN SUSDAT
FDA SRS	F557GC7UE3
PubChem	106548
ChemSpider	95918.0

Resources

Reference

CAS NUMBER

68084-20-8

NORMAN SUSDAT

FDA SRS

F557GC7UE3

PubChem

106548

ChemSpider

95918.0

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

HEXANOIC ACID, 6-AMINO-, 2,2-BIS(HYDROXYMETHYL)BUTYL ESTER

Structure

Physicochemical Descriptors

Cross References