EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3R77T835TA
EPA CompTox	DTXSID3045695

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3R77T835TA

EPA CompTox

DTXSID3045695


InChI Key	MPTXLVRHYGBOQY-UHFFFAOYSA-N
Smiles	COc1cc(cc(OC)c1OC)C(=O)NCCCCCC(=O)O
InChI	InChI=1S/C16H23NO6/c1-21-12-9-11(10-13(22-2)15(12)23-3)16(20)17-8-6-4-5-7-14(18)19/h9-10H,4-8H2,1-3H3,(H,17,20)(H,18,19)

InChI Key

MPTXLVRHYGBOQY-UHFFFAOYSA-N

Smiles

COc1cc(cc(OC)c1OC)C(=O)NCCCCCC(=O)O

InChI

InChI=1S/C16H23NO6/c1-21-12-9-11(10-13(22-2)15(12)23-3)16(20)17-8-6-4-5-7-14(18)19/h9-10H,4-8H2,1-3H3,(H,17,20)(H,18,19)

Property Name	Value
Molecular Formula	C16H23N1O6
Molecular Weight	325.15
AlogP	2.66
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	97.58
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C16H23N1O6

Molecular Weight

325.15

AlogP

2.66

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

97.58

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	21434-91-3
NORMAN SUSDAT
FDA SRS	3R77T835TA
PubChem	30627
ChemSpider	28425.0

Resources

Reference

CAS NUMBER

21434-91-3

NORMAN SUSDAT

FDA SRS

3R77T835TA

PubChem

30627

ChemSpider

28425.0

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

CAPOBENIC ACID

Structure

Physicochemical Descriptors

Cross References