EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y96MQM21V9
EPA CompTox	DTXSID70239880

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y96MQM21V9

EPA CompTox

DTXSID70239880


InChI Key	QEHOIJJIZXRMAN-QZQSLCQPSA-N
Smiles	CO[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)n2c3c(cccc3Cl)c4c2c5c(c6cccc(c6[nH]5)Cl)c7c4C(=O)NC7=O)CO
InChI	InChI=1S/C27H21Cl2N3O7/c1-38-24-13(8-33)39-27(23(35)22(24)34)32-20-10(5-3-7-12(20)29)15-17-16(25(36)31-26(17)37)14-9-4-2-6-11(28)18(9)30-19(14)21(15)32/h2-7,13,22-24,27,30,33-35H,8H2,1H3,(H,31,36,37)/t13-,22-,23-,24-,27-/m1/s1

InChI Key

QEHOIJJIZXRMAN-QZQSLCQPSA-N

Smiles

CO[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)n2c3c(cccc3Cl)c4c2c5c(c6cccc(c6[nH]5)Cl)c7c4C(=O)NC7=O)CO

InChI

InChI=1S/C27H21Cl2N3O7/c1-38-24-13(8-33)39-27(23(35)22(24)34)32-20-10(5-3-7-12(20)29)15-17-16(25(36)31-26(17)37)14-9-4-2-6-11(28)18(9)30-19(14)21(15)32/h2-7,13,22-24,27,30,33-35H,8H2,1H3,(H,31,36,37)/t13-,22-,23-,24-,27-/m1/s1

Property Name	Value
Molecular Formula	C27H21Cl2N3O7
Molecular Weight	569.08
AlogP	3.82
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	149.53
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C27H21Cl2N3O7

Molecular Weight

569.08

AlogP

3.82

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

149.53

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	93908-02-2
NORMAN SUSDAT
FDA SRS	Y96MQM21V9
PubChem	73110
ChemSpider	65891.0

Resources

Reference

CAS NUMBER

93908-02-2

NORMAN SUSDAT

FDA SRS

Y96MQM21V9

PubChem

73110

ChemSpider

65891.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

REBECCAMYCIN

Structure

Physicochemical Descriptors

Cross References