EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PWC22KGM2P
EPA CompTox	DTXSID301043878

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PWC22KGM2P

EPA CompTox

DTXSID301043878


InChI Key	OJCKRNPLOZHAOU-UGKRXNSESA-N
Smiles	C[C@H]1C[C@H](C[C@@H]([C@H](/C(=CC=CC[C@H](OC(=O)C[C@@H]([C@H](C1)C)O)[C@@H]2CCC[C@H]2C(=O)O)/C#N)O)C)C
InChI	InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/b6-5+,21-8-/t17-,18+,19-,20-,22+,23+,24-,25-,27+/m0/s1

InChI Key

OJCKRNPLOZHAOU-UGKRXNSESA-N

Smiles

C[C@H]1C[C@H](C[C@@H]([C@H](/C(=CC=CC[C@H](OC(=O)C[C@@H]([C@H](C1)C)O)[C@@H]2CCC[C@H]2C(=O)O)/C#N)O)C)C

InChI

InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/b6-5+,21-8-/t17-,18+,19-,20-,22+,23+,24-,25-,27+/m0/s1

Property Name	Value
Molecular Formula	C28H43N1O6
Molecular Weight	489.31
AlogP	4.64
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	127.85
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C28H43N1O6

Molecular Weight

489.31

AlogP

4.64

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

127.85

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	7184-60-3
NORMAN SUSDAT
FDA SRS	PWC22KGM2P
PubChem	6436801
ChemSpider	4941412.0

Resources

Reference

CAS NUMBER

7184-60-3

NORMAN SUSDAT

FDA SRS

PWC22KGM2P

PubChem

6436801

ChemSpider

4941412.0

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

BORRELIDIN

Structure

Physicochemical Descriptors

Cross References