EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00887651

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00887651


InChI Key	CPEPBVDDMUAZAA-UHFFFAOYSA-N
Smiles	O=C(OCC(CO)(COC(=O)C1CCCCC1C(=O)O)CC)CCCCCN
InChI	InChI=1/C20H35NO7/c1-2-20(12-22,13-27-17(23)10-4-3-7-11-21)14-28-19(26)16-9-6-5-8-15(16)18(24)25/h15-16,22H,2-14,21H2,1H3,(H,24,25)

InChI Key

CPEPBVDDMUAZAA-UHFFFAOYSA-N

Smiles

O=C(OCC(CO)(COC(=O)C1CCCCC1C(=O)O)CC)CCCCCN

InChI

InChI=1/C20H35NO7/c1-2-20(12-22,13-27-17(23)10-4-3-7-11-21)14-28-19(26)16-9-6-5-8-15(16)18(24)25/h15-16,22H,2-14,21H2,1H3,(H,24,25)

Property Name	Value
Molecular Formula	C20H35NO7
Molecular Weight	401.24
AlogP	1.87
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	13.0
Polar Surface Area	136.15
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C20H35NO7

Molecular Weight

401.24

AlogP

1.87

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

13.0

Polar Surface Area

136.15

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	69178-39-8
NORMAN SUSDAT
PubChem	112142

Resources

Reference

CAS NUMBER

69178-39-8

NORMAN SUSDAT

PubChem

112142

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...

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Last update: Monday, 3 November 2025

[2-[[(6-AMINO-1-OXOHEXYL)OXY]METHYL]-2-(HYDROXYMETHYL)BUTYL] HYDROGEN CYCLOHEXANE-1,2-DICARBOXYLATE

Structure

Physicochemical Descriptors

Cross References