EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DL2A9M9D6X
EPA CompTox	DTXSID20167407

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DL2A9M9D6X

EPA CompTox

DTXSID20167407


InChI Key	IDWDXHQLOMJDRU-XNMGPUDCSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C29H46Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(34)39-22-25(32-29(36)28(30)31)27(35)23-18-20-24(21-19-23)33(37)38/h18-21,25,27-28,35H,2-17,22H2,1H3,(H,32,36)/t25-,27-/m1/s1

InChI Key

IDWDXHQLOMJDRU-XNMGPUDCSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+](=O)[O-]

InChI

InChI=1S/C29H46Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(34)39-22-25(32-29(36)28(30)31)27(35)23-18-20-24(21-19-23)33(37)38/h18-21,25,27-28,35H,2-17,22H2,1H3,(H,32,36)/t25-,27-/m1/s1

Property Name	Value
Molecular Formula	C29H46Cl2N2O6
Molecular Weight	588.27
AlogP	8.56
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	23.0
Polar Surface Area	122.26
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C29H46Cl2N2O6

Molecular Weight

588.27

AlogP

8.56

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

23.0

Polar Surface Area

122.26

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	16255-48-4
NORMAN SUSDAT
FDA SRS	DL2A9M9D6X
PubChem	83945
ChemSpider	21160462.0

Resources

Reference

CAS NUMBER

16255-48-4

NORMAN SUSDAT

FDA SRS

DL2A9M9D6X

PubChem

83945

ChemSpider

21160462.0

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

CHLORAMPHENICOL STEARATE

Structure

Physicochemical Descriptors

Cross References