EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30234699

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30234699


InChI Key	XRFHWHZZTBJRTA-ZJUUUORDSA-N
Smiles	CCCC(=O)OC1CC(N(C1)C(=O)CCC)C(=O)O
InChI	InChI=1S/C13H21NO5/c1-3-5-11(15)14-8-9(7-10(14)13(17)18)19-12(16)6-4-2/h9-10H,3-8H2,1-2H3,(H,17,18)/t9-,10-/m0/s1

InChI Key

XRFHWHZZTBJRTA-ZJUUUORDSA-N

Smiles

CCCC(=O)OC1CC(N(C1)C(=O)CCC)C(=O)O

InChI

InChI=1S/C13H21NO5/c1-3-5-11(15)14-8-9(7-10(14)13(17)18)19-12(16)6-4-2/h9-10H,3-8H2,1-2H3,(H,17,18)/t9-,10-/m0/s1

Property Name	Value
Molecular Formula	C13H21N1O5
Molecular Weight	271.14
AlogP	1.18
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	83.91
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H21N1O5

Molecular Weight

271.14

AlogP

1.18

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

83.91

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	85482-85-5
NORMAN SUSDAT
PubChem	56843171
ChemSpider	21165001.0

Resources

Reference

CAS NUMBER

85482-85-5

NORMAN SUSDAT

PubChem

56843171

ChemSpider

21165001.0

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...

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Last update: Monday, 3 November 2025

TRANS-4-(1-OXOBUTOXY)-1-(1-OXOBUTYL)-L-PROLINE

Structure

Physicochemical Descriptors

Cross References